CID 1888993

477313-68-1

Structural Information

Molecular Formula
C29H32N4O2S
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C29H32N4O2S/c1-19-7-8-20(2)25(17-19)30-26(34)18-36-28-32-31-27(21-9-11-22(12-10-21)29(3,4)5)33(28)23-13-15-24(35-6)16-14-23/h7-17H,18H2,1-6H3,(H,30,34)
InChIKey
WRYLHVIXSVARCV-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.2246 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23188 226.2
[M+Na]+ 523.21382 240.9
[M+NH4]+ 518.25842 231.8
[M+K]+ 539.18776 232.5
[M-H]- 499.21732 232.9
[M+Na-2H]- 521.19927 235.4
[M]+ 500.22405 230.8
[M]- 500.22515 230.8
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.