CID 94003

58249-83-5

Structural Information

Molecular Formula

C₁₅H₁₂O₄

SMILES

C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C15H12O4/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

InChIKey

QDENBWUYSUBCID-UHFFFAOYSA-N

Compound name

2-(benzoyloxymethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 256.07355 Da
Monoisotopic Mass: 2.8
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]+	257.08083	155.7
[M+Na]+	279.06277	162.1
[M-H]-	255.06627	161.1
[M+NH4]+	274.10737	171.3
[M+K]+	295.03671	159.3
[M+H-H2O]+	239.07081	148.2
[M+HCOO]-	301.07175	177.5
[M+CH3COO]-	315.08740	191.3
[M+Na-2H]-	277.04822	159.7
[M]+	256.07300	156.6
[M]-	256.07410	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe