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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04148 159.7
[M+Na]+ 305.02342 169.3
[M-H]- 281.02692 162.0
[M+NH4]+ 300.06802 174.1
[M+K]+ 320.99736 162.9
[M+H-H2O]+ 265.03146 152.0
[M+HCOO]- 327.03240 171.2
[M+CH3COO]- 341.04805 170.7
[M+Na-2H]- 303.00887 160.8
[M]+ 282.03365 162.4
[M]- 282.03475 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.