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]+ 368.153946 188.1
[M+Na]+ 390.135888 197.2
[M-H]- 366.139394 194.9
[M+NH4]+ 385.180493 198.6
[M+K]+ 406.109828 190.1
[M+H-H2O]+ 350.143930 178.3
[M+HCOO]- 412.144871 204.9
[M+CH3COO]- 426.160521 197.9
[M+Na-2H]- 388.121336 186.5
[M]+ 367.14612142 190.8
[M]- 367.14721858 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.