CID 4488499

6-hydroxy-3-isopropenylheptanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

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

InChI

InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)

InChIKey

NQYDFAGFKCSWGI-UHFFFAOYSA-N

Compound name

6-hydroxy-3-prop-1-en-2-ylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1
Patents: 186.1256 Da
Monoisotopic Mass: 1.7
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]+	187.13288	145.4
[M+Na]+	209.11482	149.8
[M-H]-	185.11832	142.4
[M+NH4]+	204.15942	163.5
[M+K]+	225.08876	148.8
[M+H-H2O]+	169.12286	140.8
[M+HCOO]-	231.12380	162.0
[M+CH3COO]-	245.13945	181.7
[M+Na-2H]-	207.10027	144.2
[M]+	186.12505	144.7
[M]-	186.12615	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe