CID 3039826

51308-70-4

Structural Information

Molecular Formula
C22H30N2OS
SMILES
CC(C)CCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C22H30N2OS/c1-16(2)8-13-19-20(7-6-14-23-19)24-21(25)26-15-17-9-11-18(12-10-17)22(3,4)5/h6-7,9-12,14,16H,8,13,15H2,1-5H3,(H,24,25)
InChIKey
PJENYZAPWWYONQ-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-[2-(3-methylbutyl)-3-pyridinyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.2079 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.215176 192.8
[M+Na]+ 393.197118 197.3
[M-H]- 369.200624 197.4
[M+NH4]+ 388.241723 204.3
[M+K]+ 409.171058 191.9
[M+H-H2O]+ 353.205160 183.9
[M+HCOO]- 415.206101 205.9
[M+CH3COO]- 429.221751 220.5
[M+Na-2H]- 391.182566 191.8
[M]+ 370.20735142 196.2
[M]- 370.20844858 196.2
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.