CID 656826

9-chloro-10-hydroxyhexadecanoic acid

Structural Information

Molecular Formula

C₁₆H₃₁ClO₃

SMILES

CCCCCCC(C(CCCCCCCC(=O)O)Cl)O

InChI

InChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)

InChIKey

YTOQELMVXKVDDX-UHFFFAOYSA-N

Compound name

9-chloro-10-hydroxyhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 306.19617 Da
Monoisotopic Mass: 5.3
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]+	307.20345	178.7
[M+Na]+	329.18539	181.3
[M-H]-	305.18889	174.5
[M+NH4]+	324.22999	193.1
[M+K]+	345.15933	176.7
[M+H-H2O]+	289.19343	173.8
[M+HCOO]-	351.19437	189.8
[M+CH3COO]-	365.21002	203.1
[M+Na-2H]-	327.17084	175.4
[M]+	306.19562	183.6
[M]-	306.19672	183.6

Literature stripe

literature stripe

Patent stripe

patents stripe