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 162.3
[M+Na]+ 296.09539 168.8
[M-H]- 272.09889 169.3
[M+NH4]+ 291.13999 177.6
[M+K]+ 312.06933 159.8
[M+H-H2O]+ 256.10343 156.3
[M+HCOO]- 318.10437 180.4
[M+CH3COO]- 332.12002 194.6
[M+Na-2H]- 294.08084 167.1
[M]+ 273.10562 163.7
[M]- 273.10672 163.7
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.