CID 3764212

477313-71-6

Structural Information

Molecular Formula
C30H34N4O2S
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C30H34N4O2S/c1-20(2)21-9-13-24(14-10-21)31-27(35)19-37-29-33-32-28(22-7-11-23(12-8-22)30(3,4)5)34(29)25-15-17-26(36-6)18-16-25/h7-18,20H,19H2,1-6H3,(H,31,35)
InChIKey
JIVRXARQDNNKAT-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.24023 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.24751 228.1
[M+Na]+ 537.22945 241.8
[M+NH4]+ 532.27405 233.4
[M+K]+ 553.20339 234.0
[M-H]- 513.23295 234.5
[M+Na-2H]- 535.21490 237.2
[M]+ 514.23968 232.4
[M]- 514.24078 232.4
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.