CID 175995038

Schembl30771548

Structural Information

Molecular Formula

C₁₈H₃₄O₂

SMILES

CCCC1CC1CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H34O2/c1-2-12-16-15-17(16)13-10-8-6-4-3-5-7-9-11-14-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChIKey

BJUOWJHYDRAYTQ-UHFFFAOYSA-N

Compound name

12-(2-propylcyclopropyl)dodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 282.2559 Da
Monoisotopic Mass: 7.4
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]+	283.26318	172.0
[M+Na]+	305.24512	176.9
[M-H]-	281.24862	173.7
[M+NH4]+	300.28972	183.0
[M+K]+	321.21906	172.1
[M+H-H2O]+	265.25316	165.0
[M+HCOO]-	327.25410	190.6
[M+CH3COO]-	341.26975	206.3
[M+Na-2H]-	303.23057	171.4
[M]+	282.25535	179.0
[M]-	282.25645	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe