CID 20100119

893736-81-7

Structural Information

Molecular Formula

C₁₅H₁₂O₄

SMILES

COC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C15H12O4/c1-19-15(18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(16)17/h2-9H,1H3,(H,16,17)

InChIKey

CJWQBLCGSMIQJV-UHFFFAOYSA-N

Compound name

3-(3-methoxycarbonylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 256.07355 Da
Monoisotopic Mass: 3.6
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	155.0
[M+Na]+	279.06277	162.4
[M-H]-	255.06627	160.8
[M+NH4]+	274.10737	170.9
[M+K]+	295.03671	159.7
[M+H-H2O]+	239.07081	147.8
[M+HCOO]-	301.07175	176.8
[M+CH3COO]-	315.08740	192.5
[M+Na-2H]-	277.04822	158.3
[M]+	256.07300	156.4
[M]-	256.07410	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe