CID 160786

9,10-methylenehexadecanoic acid

Structural Information

Molecular Formula

C₁₇H₃₂O₂

SMILES

CCCCCCC1CC1CCCCCCCC(=O)O

InChI

InChI=1S/C17H32O2/c1-2-3-4-8-11-15-14-16(15)12-9-6-5-7-10-13-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)

InChIKey

MUZYOAHCGSIXJH-UHFFFAOYSA-N

Compound name

8-(2-hexylcyclopropyl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 193
Patents: 268.24023 Da
Monoisotopic Mass: 6.1
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]+	269.24751	167.9
[M+Na]+	291.22945	173.1
[M-H]-	267.23295	169.7
[M+NH4]+	286.27405	179.4
[M+K]+	307.20339	168.6
[M+H-H2O]+	251.23749	161.0
[M+HCOO]-	313.23843	186.8
[M+CH3COO]-	327.25408	203.4
[M+Na-2H]-	289.21490	167.8
[M]+	268.23968	174.5
[M]-	268.24078	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe