PubChemLite - Carbamic acid, [[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]sulfonyl]-, methyl ester (C20H18Cl2N6O5S2)

Structural Information

Molecular Formula

SMILES

COC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl

InChI

InChI=1S/C20H18Cl2N6O5S2/c1-33-20(30)25-35(31,32)13-5-6-16(14(21)9-13)23-18(29)10-34-19-24-26-27-28(19)17-7-4-12(8-15(17)22)11-2-3-11/h4-9,11H,2-3,10H2,1H3,(H,23,29)(H,25,30)

InChIKey

KSAGGUNVFGAUEC-UHFFFAOYSA-N

Compound name

methyl N-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]sulfonylcarbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	557.02298	210.9
[M+Na]+	579.00492	219.2
[M-H]-	555.00842	218.5
[M+NH4]+	574.04952	209.4
[M+K]+	594.97886	210.8
[M+H-H2O]+	539.01296	204.1
[M+HCOO]-	601.01390	212.2
[M+CH3COO]-	615.02955	243.4
[M+Na-2H]-	576.99037	210.5
[M]+	556.01515	221.1
[M]-	556.01625	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.02298

210.9

[M+Na]+

579.00492

219.2

[M-H]-

555.00842

218.5

[M+NH4]+

574.04952

209.4

[M+K]+

594.97886

210.8

[M+H-H2O]+

539.01296

204.1

[M+HCOO]-

601.01390

212.2

[M+CH3COO]-

615.02955

243.4

[M+Na-2H]-

576.99037

210.5

[M]+

556.01515

221.1

[M]-

556.01625

221.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carbamic acid, [[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]sulfonyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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