CID 3456032

1879-03-4

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

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

InChI

InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)

InChIKey

QNPZXLANENFTFK-UHFFFAOYSA-N

Compound name

3-methylpent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 402
Patents: 114.06808 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]+	115.07536	123.0
[M+Na]+	137.05730	129.9
[M-H]-	113.06080	122.1
[M+NH4]+	132.10190	144.9
[M+K]+	153.03124	129.4
[M+H-H2O]+	97.065340	119.0
[M+HCOO]-	159.06628	144.2
[M+CH3COO]-	173.08193	168.3
[M+Na-2H]-	135.04275	127.1
[M]+	114.06753	122.5
[M]-	114.06863	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe