CID 3039274

42754-16-5

Structural Information

Molecular Formula
C23H30N2OS
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC(=O)NC2=C(N=CC=C2)C3CCCCC3
InChI
InChI=1S/C23H30N2OS/c1-23(2,3)19-13-11-17(12-14-19)16-27-22(26)25-20-10-7-15-24-21(20)18-8-5-4-6-9-18/h7,10-15,18H,4-6,8-9,16H2,1-3H3,(H,25,26)
InChIKey
FJXMEOZGGBQDGT-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-cyclohexylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.2079 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21518 193.9
[M+Na]+ 405.19712 205.9
[M+NH4]+ 400.24172 201.9
[M+K]+ 421.17106 195.8
[M-H]- 381.20062 200.1
[M+Na-2H]- 403.18257 202.4
[M]+ 382.20735 197.9
[M]- 382.20845 197.9
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.