CID 979748

Dtxsid301121486

Structural Information

Molecular Formula
C20H22N4OS
SMILES
CC1=C(C(=CC=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C)C)C
InChI
InChI=1S/C20H22N4OS/c1-13-9-7-11-18(15(13)3)24-16(4)22-23-20(24)26-12-19(25)21-17-10-6-5-8-14(17)2/h5-11H,12H2,1-4H3,(H,21,25)
InChIKey
FUUVYHCGGYTNST-UHFFFAOYSA-N
Compound name
2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15143 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.158706 188.8
[M+Na]+ 389.140648 198.3
[M-H]- 365.144154 195.8
[M+NH4]+ 384.185253 199.9
[M+K]+ 405.114588 191.4
[M+H-H2O]+ 349.148690 179.0
[M+HCOO]- 411.149631 204.8
[M+CH3COO]- 425.165281 198.9
[M+Na-2H]- 387.126096 186.6
[M]+ 366.15088142 193.4
[M]- 366.15197858 193.4
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.