CID 3788010

2-((4-allyl-5-(2,4-dimethylphenyl)-4h-1,2,4-triazol-3-yl)thio)-n-phenylacetamide

Structural Information

Molecular Formula
C21H22N4OS
SMILES
CC1=CC(=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3)C
InChI
InChI=1S/C21H22N4OS/c1-4-12-25-20(18-11-10-15(2)13-16(18)3)23-24-21(25)27-14-19(26)22-17-8-6-5-7-9-17/h4-11,13H,1,12,14H2,2-3H3,(H,22,26)
InChIKey
XOAXAMMRVMYABX-UHFFFAOYSA-N
Compound name
2-[[5-(2,4-dimethylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.15143 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.158706 192.0
[M+Na]+ 401.140648 200.5
[M-H]- 377.144154 198.5
[M+NH4]+ 396.185253 202.3
[M+K]+ 417.114588 192.8
[M+H-H2O]+ 361.148690 181.9
[M+HCOO]- 423.149631 208.0
[M+CH3COO]- 437.165281 220.3
[M+Na-2H]- 399.126096 190.1
[M]+ 378.15088142 195.8
[M]- 378.15197858 195.8
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.