CID 3074502

Cinnolinium, 6-bromo-2-(carboxymethyl)-4-hydroxy-, inner salt

Structural Information

Molecular Formula
C10H8BrN2O3
SMILES
C1=CC2=C(C=C1Br)C(=O)C=[N+](N2)CC(=O)O
InChI
InChI=1S/C10H7BrN2O3/c11-6-1-2-8-7(3-6)9(14)4-13(12-8)5-10(15)16/h1-4H,5H2,(H-,12,14,15,16)/p+1
InChIKey
JWFSDXBTELHACZ-UHFFFAOYSA-O
Compound name
2-(6-bromo-4-oxo-1H-cinnolin-2-ium-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.97183 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.97911 150.8
[M+Na]+ 305.96105 163.3
[M-H]- 281.96455 153.8
[M+NH4]+ 301.00565 167.4
[M+K]+ 321.93499 145.9
[M+H-H2O]+ 265.96909 152.7
[M+HCOO]- 327.97003 166.7
[M+CH3COO]- 341.98568 184.3
[M+Na-2H]- 303.94650 160.7
[M]+ 282.97128 168.3
[M]- 282.97238 168.3
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.