CID 2060113

656250-15-6

Structural Information

Molecular Formula

C₁₁H₁₁ClN₄OS

SMILES

CC1=C(C=CC=C1Cl)NC(=O)CSC2=NC=NN2

InChI

InChI=1S/C11H11ClN4OS/c1-7-8(12)3-2-4-9(7)15-10(17)5-18-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16)

InChIKey

DJLYOCFGAANLGB-UHFFFAOYSA-N

Compound name

N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 282.0342 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

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]+	283.041476	159.7
[M+Na]+	305.023418	169.3
[M-H]-	281.026924	162.0
[M+NH4]+	300.068023	174.1
[M+K]+	320.997358	162.9
[M+H-H2O]+	265.031460	152.0
[M+HCOO]-	327.032401	171.2
[M+CH3COO]-	341.048051	170.7
[M+Na-2H]-	303.008866	160.8
[M]+	282.03365142	162.4
[M]-	282.03474858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.