CID 3039818

S-((4-(1,1-dimethylethyl)phenyl)methyl) o-propyl 3-pyridinylcarbonimidothioate

Structural Information

Molecular Formula
C20H26N2OS
SMILES
CCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C20H26N2OS/c1-5-7-17-18(8-6-13-21-17)22-19(23)24-14-15-9-11-16(12-10-15)20(2,3)4/h6,8-13H,5,7,14H2,1-4H3,(H,22,23)
InChIKey
GHKMMSBDVMXFRM-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-propylpyridin-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 184.6
[M+Na]+ 365.16579 190.4
[M-H]- 341.16929 189.5
[M+NH4]+ 360.21039 197.3
[M+K]+ 381.13973 184.7
[M+H-H2O]+ 325.17383 175.9
[M+HCOO]- 387.17477 199.4
[M+CH3COO]- 401.19042 213.8
[M+Na-2H]- 363.15124 185.5
[M]+ 342.17602 187.9
[M]- 342.17712 187.9
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.