CID 3057796

1-benzyl-3-dimethylcarbamoylthiopyridinium bromide

Structural Information

Molecular Formula
C15H17N2OS
SMILES
CN(C)C(=O)SC1=C[N+](=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C15H17N2OS/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/q+1
InChIKey
IWBRUBYYGSHAQP-UHFFFAOYSA-N
Compound name
S-(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.10617 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.11345 157.7
[M+Na]+ 296.09539 173.3
[M+NH4]+ 291.13999 167.7
[M+K]+ 312.06933 164.6
[M-H]- 272.09889 164.6
[M+Na-2H]- 294.08084 168.2
[M]+ 273.10562 162.8
[M]- 273.10672 162.8
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.