CID 3039277

42754-19-8

Structural Information

Molecular Formula
C25H34N2OS
SMILES
CC1CCC(C(C1)C2=C(C=CC=N2)NC(=O)SCC3=CC=C(C=C3)C(C)(C)C)C
InChI
InChI=1S/C25H34N2OS/c1-17-8-9-18(2)21(15-17)23-22(7-6-14-26-23)27-24(28)29-16-19-10-12-20(13-11-19)25(3,4)5/h6-7,10-14,17-18,21H,8-9,15-16H2,1-5H3,(H,27,28)
InChIKey
OYJQTABDXQASQK-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-[2-(2,5-dimethylcyclohexyl)pyridin-3-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.2392 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.24648 203.4
[M+Na]+ 433.22842 215.6
[M+NH4]+ 428.27302 211.1
[M+K]+ 449.20236 205.4
[M-H]- 409.23192 209.6
[M+Na-2H]- 431.21387 210.9
[M]+ 410.23865 207.5
[M]- 410.23975 207.5
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.