CID 263005

Phthalic acid mono-((2-chloro-phenyl)-phenyl-methyl) ester

Structural Information

Molecular Formula

C₂₁H₁₅ClO₄

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2Cl)OC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H15ClO4/c22-18-13-7-6-12-17(18)19(14-8-2-1-3-9-14)26-21(25)16-11-5-4-10-15(16)20(23)24/h1-13,19H,(H,23,24)

InChIKey

YKSUSBZFUCVFQJ-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)-phenylmethoxy]carbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 366.0659 Da
Monoisotopic Mass: 5.1
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]+	367.073176	182.2
[M+Na]+	389.055118	188.6
[M-H]-	365.058624	190.4
[M+NH4]+	384.099723	193.7
[M+K]+	405.029058	183.1
[M+H-H2O]+	349.063160	173.9
[M+HCOO]-	411.064101	197.7
[M+CH3COO]-	425.079751	211.1
[M+Na-2H]-	387.040566	183.3
[M]+	366.06535142	184.9
[M]-	366.06644858	184.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe