CID 3039240

42723-79-5

Structural Information

Molecular Formula
C24H32N2OS
SMILES
CC1CCCC(C1)C2=C(C=CC=N2)NC(=O)SCC3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C24H32N2OS/c1-17-7-5-8-19(15-17)22-21(9-6-14-25-22)26-23(27)28-16-18-10-12-20(13-11-18)24(2,3)4/h6,9-14,17,19H,5,7-8,15-16H2,1-4H3,(H,26,27)
InChIKey
WPZJWKBEMUKKJV-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-[2-(3-methylcyclohexyl)pyridin-3-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.22354 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23082 198.5
[M+Na]+ 419.21276 201.6
[M-H]- 395.21626 205.3
[M+NH4]+ 414.25736 208.3
[M+K]+ 435.18670 195.4
[M+H-H2O]+ 379.22080 188.7
[M+HCOO]- 441.22174 209.1
[M+CH3COO]- 455.23739 223.8
[M+Na-2H]- 417.19821 196.7
[M]+ 396.22299 196.7
[M]- 396.22409 196.7
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.