CID 3039819

51308-63-5

Structural Information

Molecular Formula
C20H26N2OS
SMILES
CC(C)C1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C20H26N2OS/c1-14(2)18-17(7-6-12-21-18)22-19(23)24-13-15-8-10-16(11-9-15)20(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,23)
InChIKey
CBFVPPZQDXKBIF-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-propan-2-ylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.17657 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18385 184.1
[M+Na]+ 365.16579 189.5
[M-H]- 341.16929 189.1
[M+NH4]+ 360.21039 196.7
[M+K]+ 381.13973 184.5
[M+H-H2O]+ 325.17383 175.6
[M+HCOO]- 387.17477 197.9
[M+CH3COO]- 401.19042 214.6
[M+Na-2H]- 363.15124 184.0
[M]+ 342.17602 186.8
[M]- 342.17712 186.8
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.