CID 3051423

Ro 1-5731

Structural Information

Molecular Formula
C9H12ClN2O2
SMILES
C[N+]1=CC=CC(=C1Cl)OC(=O)N(C)C
InChI
InChI=1S/C9H12ClN2O2/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10/h4-6H,1-3H3/q+1
InChIKey
POXMVOZCFAUYFD-UHFFFAOYSA-N
Compound name
(2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.05873 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06601 141.2
[M+Na]+ 238.04795 156.4
[M+NH4]+ 233.09255 150.3
[M+K]+ 254.02189 151.3
[M-H]- 214.05145 144.8
[M+Na-2H]- 236.03340 148.9
[M]+ 215.05818 145.0
[M]- 215.05928 145.0
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.