CID 193553

4-carboxyphenylglyoxal

Structural Information

Molecular Formula
C9H6O4
SMILES
C1=CC(=CC=C1C(=O)C=O)C(=O)O
InChI
InChI=1S/C9H6O4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-5H,(H,12,13)
InChIKey
NTJTXGBCDNPQIV-UHFFFAOYSA-N
Compound name
4-oxaldehydoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

961
Patents

178.02661 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03389 132.3
[M+Na]+ 201.01583 140.4
[M-H]- 177.01933 135.1
[M+NH4]+ 196.06043 151.5
[M+K]+ 216.98977 138.9
[M+H-H2O]+ 161.02387 126.9
[M+HCOO]- 223.02481 154.9
[M+CH3COO]- 237.04046 177.1
[M+Na-2H]- 199.00128 137.0
[M]+ 178.02606 133.2
[M]- 178.02716 133.2
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.