CID 75791

Phenylmalonic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
C1=CC=C(C=C1)C(C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
InChIKey
WWYDYZMNFQIYPT-UHFFFAOYSA-N
Compound name
2-phenylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

4949
Patents

180.04225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 135.5
[M+Na]+ 203.03147 141.6
[M-H]- 179.03497 136.4
[M+NH4]+ 198.07607 153.5
[M+K]+ 219.00541 140.3
[M+H-H2O]+ 163.03951 130.0
[M+HCOO]- 225.04045 155.3
[M+CH3COO]- 239.05610 175.2
[M+Na-2H]- 201.01692 139.0
[M]+ 180.04170 134.0
[M]- 180.04280 134.0
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