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]+ 379.15871 192.0
[M+Na]+ 401.14065 200.5
[M-H]- 377.14415 198.5
[M+NH4]+ 396.18525 202.3
[M+K]+ 417.11459 192.8
[M+H-H2O]+ 361.14869 181.9
[M+HCOO]- 423.14963 208.0
[M+CH3COO]- 437.16528 220.3
[M+Na-2H]- 399.12610 190.1
[M]+ 378.15088 195.8
[M]- 378.15198 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.