CID 12216735

2,4-dimethylpent-4-enoic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h6H,1,4H2,2-3H3,(H,8,9)

InChIKey

WQBDUHHOENCMGP-UHFFFAOYSA-N

Compound name

2,4-dimethylpent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 128.08372 Da
Monoisotopic Mass: 2.0
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]+	129.09100	127.6
[M+Na]+	151.07294	133.9
[M-H]-	127.07644	126.6
[M+NH4]+	146.11754	148.9
[M+K]+	167.04688	133.6
[M+H-H2O]+	111.08098	123.5
[M+HCOO]-	173.08192	147.5
[M+CH3COO]-	187.09757	172.2
[M+Na-2H]-	149.05839	129.9
[M]+	128.08317	126.9
[M]-	128.08427	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe