CID 3051449

3-mercapto-1-methylpyridinium bromide dimethylcarbamate (ester)

Structural Information

Molecular Formula
C9H13N2OS
SMILES
C[N+]1=CC=CC(=C1)SC(=O)N(C)C
InChI
InChI=1S/C9H13N2OS/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
InChIKey
PVSPGLYZFBEHCR-UHFFFAOYSA-N
Compound name
S-(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.07486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08214 139.5
[M+Na]+ 220.06408 147.3
[M-H]- 196.06758 144.0
[M+NH4]+ 215.10868 158.5
[M+K]+ 236.03802 140.5
[M+H-H2O]+ 180.07212 135.4
[M+HCOO]- 242.07306 158.1
[M+CH3COO]- 256.08871 181.0
[M+Na-2H]- 218.04953 144.7
[M]+ 197.07431 141.3
[M]- 197.07541 141.3
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.