CID 3039832

51308-77-1

Structural Information

Molecular Formula
C17H19ClN2OS
SMILES
CC(C)CSC(=O)NC1=C(N=CC=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H19ClN2OS/c1-12(2)11-22-17(21)20-15-4-3-9-19-16(15)10-13-5-7-14(18)8-6-13/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKey
NPFSMKIILSXFHV-UHFFFAOYSA-N
Compound name
S-(2-methylpropyl) N-[2-[(4-chlorophenyl)methyl]pyridin-3-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09067 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09795 175.8
[M+Na]+ 357.07989 182.8
[M-H]- 333.08339 181.0
[M+NH4]+ 352.12449 189.5
[M+K]+ 373.05383 176.3
[M+H-H2O]+ 317.08793 168.1
[M+HCOO]- 379.08887 187.6
[M+CH3COO]- 393.10452 209.6
[M+Na-2H]- 355.06534 176.0
[M]+ 334.09012 180.2
[M]- 334.09122 180.2
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.