CID 75149

2202-98-4

Structural Information

Molecular Formula

C₁₂H₁₄O₆

SMILES

C1=CC=C(C(=C1)C(=O)O)C(=O)OCCOCCO

InChI

InChI=1S/C12H14O6/c13-5-6-17-7-8-18-12(16)10-4-2-1-3-9(10)11(14)15/h1-4,13H,5-8H2,(H,14,15)

InChIKey

LXGWAXWYTXWSOT-UHFFFAOYSA-N

Compound name

2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 884
Patents: 254.07904 Da
Monoisotopic Mass: 0.3
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]+	255.086316	154.0
[M+Na]+	277.068258	159.7
[M-H]-	253.071764	154.6
[M+NH4]+	272.112863	169.2
[M+K]+	293.042198	158.5
[M+H-H2O]+	237.076300	147.5
[M+HCOO]-	299.077241	174.2
[M+CH3COO]-	313.092891	188.2
[M+Na-2H]-	275.053706	156.6
[M]+	254.07849142	157.5
[M]-	254.07958858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe