CID 13010746

2-(prop-2-en-1-yl)heptanoicacid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

InChI=1S/C10H18O2/c1-3-5-6-8-9(7-4-2)10(11)12/h4,9H,2-3,5-8H2,1H3,(H,11,12)

InChIKey

QAIVQQGFMWYZCC-UHFFFAOYSA-N

Compound name

2-prop-2-enylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 448
Patents: 170.13068 Da
Monoisotopic Mass: 3.4
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]+	171.13796	141.7
[M+Na]+	193.11990	147.0
[M-H]-	169.12340	140.0
[M+NH4]+	188.16450	161.4
[M+K]+	209.09384	145.4
[M+H-H2O]+	153.12794	136.9
[M+HCOO]-	215.12888	161.6
[M+CH3COO]-	229.14453	180.4
[M+Na-2H]-	191.10535	143.6
[M]+	170.13013	142.8
[M]-	170.13123	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe