CID 683188

N-(2,3-dimethylphenyl)-2-{[4-methyl-5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C14H15F3N4OS
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C)C(F)(F)F)C
InChI
InChI=1S/C14H15F3N4OS/c1-8-5-4-6-10(9(8)2)18-11(22)7-23-13-20-19-12(21(13)3)14(15,16)17/h4-6H,7H2,1-3H3,(H,18,22)
InChIKey
XYEZQTOSNUBJOZ-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.09186 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09914 175.6
[M+Na]+ 367.08108 185.8
[M-H]- 343.08458 175.7
[M+NH4]+ 362.12568 187.8
[M+K]+ 383.05502 180.1
[M+H-H2O]+ 327.08912 164.9
[M+HCOO]- 389.09006 187.4
[M+CH3COO]- 403.10571 212.3
[M+Na-2H]- 365.06653 173.9
[M]+ 344.09131 176.4
[M]- 344.09241 176.4
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.