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

1
Annotation Hits: 0
References: 806
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]+	255.08632	154.0
[M+Na]+	277.06826	159.7
[M-H]-	253.07176	154.6
[M+NH4]+	272.11286	169.2
[M+K]+	293.04220	158.5
[M+H-H2O]+	237.07630	147.5
[M+HCOO]-	299.07724	174.2
[M+CH3COO]-	313.09289	188.2
[M+Na-2H]-	275.05371	156.6
[M]+	254.07849	157.5
[M]-	254.07959	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe