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

1
Patents

232.03717 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.044446 143.9
[M+Na]+ 255.026388 153.4
[M-H]- 231.029894 146.6
[M+NH4]+ 250.070993 161.8
[M+K]+ 271.000328 150.3
[M+H-H2O]+ 215.034430 138.6
[M+HCOO]- 277.035371 163.5
[M+CH3COO]- 291.051021 187.0
[M+Na-2H]- 253.011836 148.3
[M]+ 232.03662142 144.7
[M]- 232.03771858 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

patents stripe