PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-isobutylsulfonyl-phenyl)acetamide (C23H27Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)CS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C23H27Cl2N5O3S2/c1-14(2)13-35(32,33)16-7-8-19(17(24)11-16)26-21(31)12-34-22-27-28-29-30(22)20-9-6-15(10-18(20)25)23(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,26,31)

InChIKey

VWVRSTGTKXVILT-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]acetamide

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]+	556.10054	225.0
[M+Na]+	578.08248	233.0
[M-H]-	554.08598	230.3
[M+NH4]+	573.12708	228.7
[M+K]+	594.05642	225.3
[M+H-H2O]+	538.09052	217.2
[M+HCOO]-	600.09146	221.0
[M+CH3COO]-	614.10711	244.7
[M+Na-2H]-	576.06793	222.1
[M]+	555.09271	233.9
[M]-	555.09381	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.10054

225.0

[M+Na]+

578.08248

233.0

[M-H]-

554.08598

230.3

[M+NH4]+

573.12708

228.7

[M+K]+

594.05642

225.3

[M+H-H2O]+

538.09052

217.2

[M+HCOO]-

600.09146

221.0

[M+CH3COO]-

614.10711

244.7

[M+Na-2H]-

576.06793

222.1

[M]+

555.09271

233.9

[M]-

555.09381

233.9

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-isobutylsulfonyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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