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 142.6
[M+Na]+ 238.04795 151.8
[M-H]- 214.05145 147.0
[M+NH4]+ 233.09255 161.3
[M+K]+ 254.02189 144.8
[M+H-H2O]+ 198.05599 139.5
[M+HCOO]- 260.05693 162.3
[M+CH3COO]- 274.07258 184.1
[M+Na-2H]- 236.03340 149.8
[M]+ 215.05818 146.3
[M]- 215.05928 146.3
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.