CID 988930

2-{[4-amino-5-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,6-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C19H21N5OS
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=C(C=CC=C3C)C
InChI
InChI=1S/C19H21N5OS/c1-12-7-9-15(10-8-12)18-22-23-19(24(18)20)26-11-16(25)21-17-13(2)5-4-6-14(17)3/h4-10H,11,20H2,1-3H3,(H,21,25)
InChIKey
MOPJYXLCKMGSJW-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15395 188.1
[M+Na]+ 390.13589 197.2
[M-H]- 366.13939 194.9
[M+NH4]+ 385.18049 198.6
[M+K]+ 406.10983 190.1
[M+H-H2O]+ 350.14393 178.3
[M+HCOO]- 412.14487 204.9
[M+CH3COO]- 426.16052 197.9
[M+Na-2H]- 388.12134 186.5
[M]+ 367.14612 190.8
[M]- 367.14722 190.8
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.