CID 3039823

51308-67-9

Structural Information

Molecular Formula
C22H30N2OS
SMILES
CCCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C22H30N2OS/c1-5-6-7-9-19-20(10-8-15-23-19)24-21(25)26-16-17-11-13-18(14-12-17)22(2,3)4/h8,10-15H,5-7,9,16H2,1-4H3,(H,24,25)
InChIKey
SGYXPSALCIISLP-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-pentylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.2079 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.21518 194.0
[M+Na]+ 393.19712 205.9
[M+NH4]+ 388.24172 201.1
[M+K]+ 409.17106 195.7
[M-H]- 369.20062 197.9
[M+Na-2H]- 391.18257 200.9
[M]+ 370.20735 197.4
[M]- 370.20845 197.4
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.