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 193.3
[M+Na]+ 393.19712 198.1
[M-H]- 369.20062 197.8
[M+NH4]+ 388.24172 204.8
[M+K]+ 409.17106 192.0
[M+H-H2O]+ 353.20516 184.1
[M+HCOO]- 415.20610 207.4
[M+CH3COO]- 429.22175 219.7
[M+Na-2H]- 391.18257 193.2
[M]+ 370.20735 197.2
[M]- 370.20845 197.2
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.