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 191.7
[M+Na]+ 391.18145 196.1
[M-H]- 367.18495 199.4
[M+NH4]+ 386.22605 204.7
[M+K]+ 407.15539 190.4
[M+H-H2O]+ 351.18949 183.0
[M+HCOO]- 413.19043 205.4
[M+CH3COO]- 427.20608 216.1
[M+Na-2H]- 389.16690 189.8
[M]+ 368.19168 191.4
[M]- 368.19278 191.4
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.