CID 443528

3-isopropylbut-3-enoic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-5(2)6(3)4-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)

InChIKey

WAQITWDITIAIFA-UHFFFAOYSA-N

Compound name

4-methyl-3-methylidenepentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 128.08372 Da
Monoisotopic Mass: 1.9
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	128.5
[M+Na]+	151.07294	137.4
[M+NH4]+	146.11754	135.3
[M+K]+	167.04688	133.9
[M-H]-	127.07644	126.4
[M+Na-2H]-	149.05839	130.5
[M]+	128.08317	128.8
[M]-	128.08427	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe