PubChemLite - 2-[[4-(4-tert-butyl-2-chloro-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-methylsulfonyl-phenyl)acetamide (C22H24Cl2N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=C(C=C(C=C2)C(C)(C)C)Cl)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)C)Cl

InChI

InChI=1S/C22H24Cl2N4O3S2/c1-13-26-27-21(28(13)19-9-6-14(10-17(19)24)22(2,3)4)32-12-20(29)25-18-8-7-15(11-16(18)23)33(5,30)31/h6-11H,12H2,1-5H3,(H,25,29)

InChIKey

JYGRQHMBXJBDOH-UHFFFAOYSA-N

Compound name

2-[[4-(4-tert-butyl-2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-methylsulfonylphenyl)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]+	527.07398	221.2
[M+Na]+	549.05592	230.8
[M-H]-	525.05942	228.0
[M+NH4]+	544.10052	227.7
[M+K]+	565.02986	222.7
[M+H-H2O]+	509.06396	214.0
[M+HCOO]-	571.06490	219.5
[M+CH3COO]-	585.08055	240.0
[M+Na-2H]-	547.04137	218.4
[M]+	526.06615	230.4
[M]-	526.06725	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.07398

221.2

[M+Na]+

549.05592

230.8

[M-H]-

525.05942

228.0

[M+NH4]+

544.10052

227.7

[M+K]+

565.02986

222.7

[M+H-H2O]+

509.06396

214.0

[M+HCOO]-

571.06490

219.5

[M+CH3COO]-

585.08055

240.0

[M+Na-2H]-

547.04137

218.4

[M]+

526.06615

230.4

[M]-

526.06725

230.4

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

2-[[4-(4-tert-butyl-2-chloro-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-methylsulfonyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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