CID 3757419

538336-60-6

Structural Information

Molecular Formula
C26H26N4OS
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)C4=CC=CC=C4
InChI
InChI=1S/C26H26N4OS/c1-19(2)29(22-14-8-5-9-15-22)24(31)18-32-26-28-27-25(21-12-6-4-7-13-21)30(26)23-16-10-11-20(3)17-23/h4-17,19H,18H2,1-3H3
InChIKey
HFQWDCZWEXXWOZ-UHFFFAOYSA-N
Compound name
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.18274 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19002 207.8
[M+Na]+ 465.17196 213.8
[M-H]- 441.17546 218.1
[M+NH4]+ 460.21656 215.0
[M+K]+ 481.14590 207.2
[M+H-H2O]+ 425.18000 196.0
[M+HCOO]- 487.18094 222.6
[M+CH3COO]- 501.19659 215.9
[M+Na-2H]- 463.15741 205.2
[M]+ 442.18219 211.5
[M]- 442.18329 211.5
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.