CID 14496498

13318-10-0

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

CC(=C)C(=O)OCCC(=O)O

InChI

InChI=1S/C7H10O4/c1-5(2)7(10)11-4-3-6(8)9/h1,3-4H2,2H3,(H,8,9)

InChIKey

SBWOBTUYQXLKSS-UHFFFAOYSA-N

Compound name

3-(2-methylprop-2-enoyloxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6261
Patents: 158.0579 Da
Monoisotopic Mass: 1.1
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]+	159.06518	131.7
[M+Na]+	181.04712	138.4
[M-H]-	157.05062	130.7
[M+NH4]+	176.09172	151.7
[M+K]+	197.02106	138.4
[M+H-H2O]+	141.05516	127.3
[M+HCOO]-	203.05610	152.3
[M+CH3COO]-	217.07175	174.7
[M+Na-2H]-	179.03257	134.2
[M]+	158.05735	133.2
[M]-	158.05845	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe