CID 168447

2-butyl acrylic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCCCC(=C)C(=O)O

InChI

InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)

InChIKey

FEUFEGJTJIHPOF-UHFFFAOYSA-N

Compound name

2-methylidenehexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 51039
Patents: 128.08372 Da
Monoisotopic Mass: 2.3
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	127.7
[M+Na]+	151.072938	134.2
[M-H]-	127.076444	126.6
[M+NH4]+	146.117543	149.1
[M+K]+	167.046878	133.5
[M+H-H2O]+	111.080980	123.5
[M+HCOO]-	173.081921	148.5
[M+CH3COO]-	187.097571	171.3
[M+Na-2H]-	149.058386	131.3
[M]+	128.08317142	127.6
[M]-	128.08426858	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe