CID 5312729

7-undecenoic acid

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCC/C=C/CCCCCC(=O)O

InChI

InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5H,2-3,6-10H2,1H3,(H,12,13)/b5-4+

InChIKey

NNARBTBSQBNUGJ-SNAWJCMRSA-N

Compound name

(E)-undec-7-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 184.14633 Da
Monoisotopic Mass: 3.5
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]+	185.15361	146.2
[M+Na]+	207.13555	151.4
[M-H]-	183.13905	144.3
[M+NH4]+	202.18015	165.5
[M+K]+	223.10949	149.1
[M+H-H2O]+	167.14359	141.1
[M+HCOO]-	229.14453	166.7
[M+CH3COO]-	243.16018	181.9
[M+Na-2H]-	205.12100	148.8
[M]+	184.14578	148.2
[M]-	184.14688	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe