PubChemLite - 332947-82-7 (C24H20BrClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H20BrClN4OS/c1-15-3-10-19(11-4-15)30-23(17-6-8-18(26)9-7-17)28-29-24(30)32-14-22(31)27-21-12-5-16(2)13-20(21)25/h3-13H,14H2,1-2H3,(H,27,31)

InChIKey

SBGWZUYVSWAJIG-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]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]+	527.03023	205.7
[M+Na]+	549.01217	218.7
[M-H]-	525.01567	217.9
[M+NH4]+	544.05677	215.4
[M+K]+	564.98611	202.8
[M+H-H2O]+	509.02021	202.7
[M+HCOO]-	571.02115	215.6
[M+CH3COO]-	585.03680	216.6
[M+Na-2H]-	546.99762	205.3
[M]+	526.02240	229.9
[M]-	526.02350	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.03023

205.7

[M+Na]+

549.01217

218.7

[M-H]-

525.01567

217.9

[M+NH4]+

544.05677

215.4

[M+K]+

564.98611

202.8

[M+H-H2O]+

509.02021

202.7

[M+HCOO]-

571.02115

215.6

[M+CH3COO]-

585.03680

216.6

[M+Na-2H]-

546.99762

205.3

[M]+

526.02240

229.9

[M]-

526.02350

229.9

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

332947-82-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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