CID 271312

4554-99-8

Structural Information

Molecular Formula
C12H8O5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC(=O)O)O
InChI
InChI=1S/C12H8O5/c13-9(14)5-8-10(15)6-3-1-2-4-7(6)11(16)12(8)17/h1-4,15H,5H2,(H,13,14)
InChIKey
GZXAJZYOXMILHM-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

232.03717 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04445 143.9
[M+Na]+ 255.02639 153.4
[M-H]- 231.02989 146.6
[M+NH4]+ 250.07099 161.8
[M+K]+ 271.00033 150.3
[M+H-H2O]+ 215.03443 138.6
[M+HCOO]- 277.03537 163.5
[M+CH3COO]- 291.05102 187.0
[M+Na-2H]- 253.01184 148.3
[M]+ 232.03662 144.7
[M]- 232.03772 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.