CID 165198

3,4-dihydroxyphenylpyruvic acid

Structural Information

Molecular Formula
C9H8O5
SMILES
C1=CC(=C(C=C1CC(=O)C(=O)O)O)O
InChI
InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)
InChIKey
LQQFFJFGLSKYIR-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

302
Patents

196.03717 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 137.4
[M+Na]+ 219.02639 145.0
[M-H]- 195.02989 137.5
[M+NH4]+ 214.07099 154.6
[M+K]+ 235.00033 143.1
[M+H-H2O]+ 179.03443 132.3
[M+HCOO]- 241.03537 156.8
[M+CH3COO]- 255.05102 176.6
[M+Na-2H]- 217.01184 140.3
[M]+ 196.03662 137.0
[M]- 196.03772 137.0
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