CID 3039273

42754-15-4

Structural Information

Molecular Formula
C22H28N2OS
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC(=O)NC2=C(N=CC=C2)C3CCCC3
InChI
InChI=1S/C22H28N2OS/c1-22(2,3)18-12-10-16(11-13-18)15-26-21(25)24-19-9-6-14-23-20(19)17-7-4-5-8-17/h6,9-14,17H,4-5,7-8,15H2,1-3H3,(H,24,25)
InChIKey
ADHQJMYIPLKKBP-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-cyclopentylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19223 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19951 191.0
[M+Na]+ 391.18145 202.1
[M+NH4]+ 386.22605 199.0
[M+K]+ 407.15539 194.3
[M-H]- 367.18495 196.5
[M+Na-2H]- 389.16690 198.6
[M]+ 368.19168 194.6
[M]- 368.19278 194.6
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.