CID 10931

3,3-dimethylacrylic acid

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

CC(=CC(=O)O)C

InChI

InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

InChIKey

YYPNJNDODFVZLE-UHFFFAOYSA-N

Compound name

3-methylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 52
References: 16900
Patents: 100.05243 Da
Monoisotopic Mass: 1.2
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]+	101.05971	119.6
[M+Na]+	123.04165	129.4
[M+NH4]+	118.08625	126.9
[M+K]+	139.01559	125.4
[M-H]-	99.045154	117.9
[M+Na-2H]-	121.02710	122.5
[M]+	100.05188	120.1
[M]-	100.05298	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe