CID 3040059

Ro 1-5576

Structural Information

Molecular Formula
C9H12BrN2O2
SMILES
C[N+]1=CC=CC(=C1Br)OC(=O)N(C)C
InChI
InChI=1S/C9H12BrN2O2/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10/h4-6H,1-3H3/q+1
InChIKey
XTFGJPRBHPBLJY-UHFFFAOYSA-N
Compound name
(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0082 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.01548 147.1
[M+Na]+ 281.99742 158.6
[M-H]- 258.00092 154.2
[M+NH4]+ 277.04202 166.9
[M+K]+ 297.97136 144.4
[M+H-H2O]+ 242.00546 148.4
[M+HCOO]- 304.00640 168.7
[M+CH3COO]- 318.02205 190.3
[M+Na-2H]- 279.98287 155.6
[M]+ 259.00765 167.6
[M]- 259.00875 167.6
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.