CID 3709580

27697-00-3

Structural Information

Molecular Formula

C₁₄H₁₄O₆

SMILES

CC(=C)C(=O)OCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C14H14O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-6H,1,7-8H2,2H3,(H,15,16)

InChIKey

FIQBJLHOPOSODG-UHFFFAOYSA-N

Compound name

2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 5350
Patents: 278.07904 Da
Monoisotopic Mass: 2.2
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]+	279.08632	159.5
[M+Na]+	301.06826	165.1
[M-H]-	277.07176	161.5
[M+NH4]+	296.11286	174.3
[M+K]+	317.04220	164.2
[M+H-H2O]+	261.07630	153.0
[M+HCOO]-	323.07724	179.1
[M+CH3COO]-	337.09289	196.2
[M+Na-2H]-	299.05371	159.3
[M]+	278.07849	163.0
[M]-	278.07959	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe