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

literature stripe

Patent stripe

patents stripe