CID 3866084

N-(3,4-dimethylphenyl)-2-[(4,5-diphenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C24H22N4OS
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C24H22N4OS/c1-17-13-14-20(15-18(17)2)25-22(29)16-30-24-27-26-23(19-9-5-3-6-10-19)28(24)21-11-7-4-8-12-21/h3-15H,16H2,1-2H3,(H,25,29)
InChIKey
NLNJOQDKPHNIMN-UHFFFAOYSA-N
Compound name
N-(3,4-dimethylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.15143 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.158706 200.1
[M+Na]+ 437.140648 208.3
[M-H]- 413.144154 209.6
[M+NH4]+ 432.185253 208.3
[M+K]+ 453.114588 200.1
[M+H-H2O]+ 397.148690 188.9
[M+HCOO]- 459.149631 216.2
[M+CH3COO]- 473.165281 209.0
[M+Na-2H]- 435.126096 199.2
[M]+ 414.15088142 202.9
[M]- 414.15197858 202.9
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.