CID 53435015

Mono(3-carboxypropyl) phthalate

Structural Information

Molecular Formula

C₁₂H₁₂O₆

SMILES

C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCC(=O)O

InChI

InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

InChIKey

IYTPMLIWBZMBSL-UHFFFAOYSA-N

Compound name

2-(3-carboxypropoxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 26
References: 15
Patents: 252.06339 Da
Monoisotopic Mass: 1.0
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]+	253.07067	154.0
[M+Na]+	275.05261	162.9
[M+NH4]+	270.09721	158.3
[M+K]+	291.02655	160.4
[M-H]-	251.05611	151.8
[M+Na-2H]-	273.03806	156.4
[M]+	252.06284	154.1
[M]-	252.06394	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe