CID 451587

(2s-trans)-epoxydodecenoic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCCCCCC[C@@H]1[C@H](O1)C(=O)O

InChI

InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-11(15-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11+/m1/s1

InChIKey

GKFRIEODGWKPMO-MNOVXSKESA-N

Compound name

(2S,3R)-3-nonyloxirane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 214.15689 Da
Monoisotopic Mass: 4.0
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]+	215.16417	151.0
[M+Na]+	237.14611	158.4
[M-H]-	213.14961	154.5
[M+NH4]+	232.19071	163.4
[M+K]+	253.12005	156.4
[M+H-H2O]+	197.15415	144.5
[M+HCOO]-	259.15509	170.7
[M+CH3COO]-	273.17074	191.0
[M+Na-2H]-	235.13156	154.4
[M]+	214.15634	157.9
[M]-	214.15744	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe