CID 3074508

2-(carboxymethyl)-8-chloro-4-hydroxycinnolinium inner salt

Structural Information

Molecular Formula
C10H8ClN2O3
SMILES
C1=CC2=C(C(=C1)Cl)N[N+](=CC2=O)CC(=O)O
InChI
InChI=1S/C10H7ClN2O3/c11-7-3-1-2-6-8(14)4-13(5-9(15)16)12-10(6)7/h1-4H,5H2,(H-,12,14,15,16)/p+1
InChIKey
CHFCCXDFJKOFQM-UHFFFAOYSA-O
Compound name
2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.02234 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.02962 145.7
[M+Na]+ 262.01156 156.4
[M-H]- 238.01506 145.8
[M+NH4]+ 257.05616 161.2
[M+K]+ 277.98550 145.4
[M+H-H2O]+ 222.01960 142.5
[M+HCOO]- 284.02054 159.2
[M+CH3COO]- 298.03619 177.7
[M+Na-2H]- 259.99701 154.5
[M]+ 239.02179 146.3
[M]- 239.02289 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.