CID 10402

Citronellic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(CCC=C(C)C)CC(=O)O

InChI

InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)

InChIKey

GJWSUKYXUMVMGX-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 18
References: 6158
Patents: 170.13068 Da
Monoisotopic Mass: 3.0
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]+	171.137956	141.9
[M+Na]+	193.119898	147.1
[M-H]-	169.123404	140.4
[M+NH4]+	188.164503	161.7
[M+K]+	209.093838	146.0
[M+H-H2O]+	153.127940	137.3
[M+HCOO]-	215.128881	160.8
[M+CH3COO]-	229.144531	180.6
[M+Na-2H]-	191.105346	142.6
[M]+	170.13013142	142.3
[M]-	170.13122858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe