CID 14196165

3,3-dimethyl-2-methylidenebutanoic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-5(6(8)9)7(2,3)4/h1H2,2-4H3,(H,8,9)

InChIKey

QJVYRYDARHKQAF-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-methylidenebutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 9188
Patents: 128.08372 Da
Monoisotopic Mass: 2.1
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]+	129.090996	126.3
[M+Na]+	151.072938	133.5
[M-H]-	127.076444	125.7
[M+NH4]+	146.117543	148.0
[M+K]+	167.046878	133.2
[M+H-H2O]+	111.080980	123.0
[M+HCOO]-	173.081921	145.8
[M+CH3COO]-	187.097571	170.9
[M+Na-2H]-	149.058386	130.8
[M]+	128.08317142	125.8
[M]-	128.08426858	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe