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]+ 367.15871 188.8
[M+Na]+ 389.14065 198.3
[M-H]- 365.14415 195.8
[M+NH4]+ 384.18525 199.9
[M+K]+ 405.11459 191.4
[M+H-H2O]+ 349.14869 179.0
[M+HCOO]- 411.14963 204.8
[M+CH3COO]- 425.16528 198.9
[M+Na-2H]- 387.12610 186.6
[M]+ 366.15088 193.4
[M]- 366.15198 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.