CID 101877

Cycloundecanecarboxylic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

C1CCCCCC(CCCC1)C(=O)O

InChI

InChI=1S/C12H22O2/c13-12(14)11-9-7-5-3-1-2-4-6-8-10-11/h11H,1-10H2,(H,13,14)

InChIKey

BHECNPOVJVTHKS-UHFFFAOYSA-N

Compound name

cycloundecanecarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 53
Patents: 198.16199 Da
Monoisotopic Mass: 4.6
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]+	199.169266	146.8
[M+Na]+	221.151208	148.5
[M-H]-	197.154714	145.1
[M+NH4]+	216.195813	162.0
[M+K]+	237.125148	147.8
[M+H-H2O]+	181.159250	144.1
[M+HCOO]-	243.160191	161.9
[M+CH3COO]-	257.175841	176.2
[M+Na-2H]-	219.136656	147.3
[M]+	198.16144142	136.0
[M]-	198.16253858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe