CID 3051435

Ro 1-6293

Structural Information

Molecular Formula
C9H13N2OS
SMILES
C[N+]1=CC=CC(=C1)OC(=S)N(C)C
InChI
InChI=1S/C9H13N2OS/c1-10(2)9(13)12-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
InChIKey
GZWWGKLEPVDCMK-UHFFFAOYSA-N
Compound name
O-(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 138.4
[M+Na]+ 220.06408 152.1
[M+NH4]+ 215.10868 148.1
[M+K]+ 236.03802 145.3
[M-H]- 196.06758 142.6
[M+Na-2H]- 218.04953 145.9
[M]+ 197.07431 142.3
[M]- 197.07541 142.3
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.