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 202.7
[M+Na]+ 433.22842 206.2
[M-H]- 409.23192 209.7
[M+NH4]+ 428.27302 212.3
[M+K]+ 449.20236 199.9
[M+H-H2O]+ 393.23646 193.0
[M+HCOO]- 455.23740 213.0
[M+CH3COO]- 469.25305 228.0
[M+Na-2H]- 431.21387 199.9
[M]+ 410.23865 201.8
[M]- 410.23975 201.8
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.