CID 3015171

Sodium (2,3-dihydroxypropyl) phthalate

Structural Information

Molecular Formula

C₁₁H₁₂O₆

SMILES

C1=CC=C(C(=C1)C(=O)O)C(=O)OCC(CO)O

InChI

InChI=1S/C11H12O6/c12-5-7(13)6-17-11(16)9-4-2-1-3-8(9)10(14)15/h1-4,7,12-13H,5-6H2,(H,14,15)

InChIKey

MXHKJQTYOAFPBY-UHFFFAOYSA-N

Compound name

2-(2,3-dihydroxypropoxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1382
Patents: 240.06339 Da
Monoisotopic Mass: -0.2
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]+	241.070666	150.0
[M+Na]+	263.052608	155.5
[M-H]-	239.056114	149.5
[M+NH4]+	258.097213	165.0
[M+K]+	279.026548	154.2
[M+H-H2O]+	223.060650	144.1
[M+HCOO]-	285.061591	168.0
[M+CH3COO]-	299.077241	183.9
[M+Na-2H]-	261.038056	151.4
[M]+	240.06284142	150.6
[M]-	240.06393858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe