CID 2060076

538336-45-7

Structural Information

Molecular Formula
C27H28N4OS
SMILES
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3C)C)C)C4=CC=CC=C4
InChI
InChI=1S/C27H28N4OS/c1-17-11-12-19(3)23(15-17)31-26(22-9-7-6-8-10-22)29-30-27(31)33-16-24(32)28-25-20(4)13-18(2)14-21(25)5/h6-15H,16H2,1-5H3,(H,28,32)
InChIKey
SPRBZHVSEGUOKH-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1984 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.20568 214.7
[M+Na]+ 479.18762 223.9
[M-H]- 455.19112 224.8
[M+NH4]+ 474.23222 221.9
[M+K]+ 495.16156 215.2
[M+H-H2O]+ 439.19566 203.5
[M+HCOO]- 501.19660 229.5
[M+CH3COO]- 515.21225 223.2
[M+Na-2H]- 477.17307 210.1
[M]+ 456.19785 219.7
[M]- 456.19895 219.7
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.