CID 687254

Sodium phenyl phthalate

Structural Information

Molecular Formula

C₁₄H₁₀O₄

SMILES

C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H10O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h1-9H,(H,15,16)

InChIKey

MXOGJBKTZBIWOT-UHFFFAOYSA-N

Compound name

2-phenoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 820
Patents: 242.0579 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.065176	151.0
[M+Na]+	265.047118	157.9
[M-H]-	241.050624	156.6
[M+NH4]+	260.091723	167.2
[M+K]+	281.021058	155.3
[M+H-H2O]+	225.055160	143.8
[M+HCOO]-	287.056101	173.2
[M+CH3COO]-	301.071751	188.3
[M+Na-2H]-	263.032566	155.5
[M]+	242.05735142	151.6
[M]-	242.05844858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe