CID 3711222

538336-66-2

Structural Information

Molecular Formula
C27H28N4OS
SMILES
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)C4=CC=CC=C4
InChI
InChI=1S/C27H28N4OS/c1-19(2)30(23-13-9-6-10-14-23)25(32)18-33-27-29-28-26(22-11-7-5-8-12-22)31(27)24-17-20(3)15-16-21(24)4/h5-17,19H,18H2,1-4H3
InChIKey
JRFSSEMWUYCBPL-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-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

456.1984 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.20568 212.5
[M+Na]+ 479.18762 218.9
[M-H]- 455.19112 223.0
[M+NH4]+ 474.23222 219.4
[M+K]+ 495.16156 212.1
[M+H-H2O]+ 439.19566 200.7
[M+HCOO]- 501.19660 226.9
[M+CH3COO]- 515.21225 220.5
[M+Na-2H]- 477.17307 208.7
[M]+ 456.19785 216.9
[M]- 456.19895 216.9
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.