CID 12429748

3-hydroxy-3-methylpent-4-enoic acid

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

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

InChI

InChI=1S/C6H10O3/c1-3-6(2,9)4-5(7)8/h3,9H,1,4H2,2H3,(H,7,8)

InChIKey

JZWQNRBDWROLMD-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methylpent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 130.06299 Da
Monoisotopic Mass: -0.1
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]+	131.070266	126.1
[M+Na]+	153.052208	133.3
[M-H]-	129.055714	123.9
[M+NH4]+	148.096813	146.8
[M+K]+	169.026148	132.2
[M+H-H2O]+	113.060250	122.7
[M+HCOO]-	175.061191	145.5
[M+CH3COO]-	189.076841	167.0
[M+Na-2H]-	151.037656	131.7
[M]+	130.06244142	125.4
[M]-	130.06353858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe