CID 258723

4-formylbenzene-1,2-dicarboxylic acid

Structural Information

Molecular Formula
C9H6O5
SMILES
C1=CC(=C(C=C1C=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H6O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H,(H,11,12)(H,13,14)
InChIKey
PNODFDYINILVKZ-UHFFFAOYSA-N
Compound name
4-formylphthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

194.02153 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.028806 135.0
[M+Na]+ 217.010748 143.4
[M-H]- 193.014254 136.6
[M+NH4]+ 212.055353 152.9
[M+K]+ 232.984688 141.7
[M+H-H2O]+ 177.018790 129.8
[M+HCOO]- 239.019731 156.2
[M+CH3COO]- 253.035381 178.1
[M+Na-2H]- 214.996196 138.5
[M]+ 194.02098142 135.8
[M]- 194.02207858 135.8
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

patents stripe