CID 5282714

Trans-2-octenoic acid

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCCC/C=C/C(=O)O

InChI

InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

InChIKey

CWMPPVPFLSZGCY-VOTSOKGWSA-N

Compound name

(E)-oct-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 11
References: 5014
Patents: 142.09938 Da
Monoisotopic Mass: 2.7
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]+	143.10666	132.3
[M+Na]+	165.08860	138.8
[M-H]-	141.09210	131.0
[M+NH4]+	160.13320	153.3
[M+K]+	181.06254	137.3
[M+H-H2O]+	125.09664	127.9
[M+HCOO]-	187.09758	153.9
[M+CH3COO]-	201.11323	172.8
[M+Na-2H]-	163.07405	136.6
[M]+	142.09883	133.2
[M]-	142.09993	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe