CID 3017479

4-hydroxyphenylmalonic acid

Structural Information

Molecular Formula
C9H8O5
SMILES
C1=CC(=CC=C1C(C(=O)O)C(=O)O)O
InChI
InChI=1S/C9H8O5/c10-6-3-1-5(2-4-6)7(8(11)12)9(13)14/h1-4,7,10H,(H,11,12)(H,13,14)
InChIKey
RXVOSJKRWDTBBH-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

196.03717 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 138.0
[M+Na]+ 219.02639 144.5
[M-H]- 195.02989 137.9
[M+NH4]+ 214.07099 154.8
[M+K]+ 235.00033 143.0
[M+H-H2O]+ 179.03443 132.8
[M+HCOO]- 241.03537 156.5
[M+CH3COO]- 255.05102 176.3
[M+Na-2H]- 217.01184 140.4
[M]+ 196.03662 136.6
[M]- 196.03772 136.6
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