CID 7794

Citronellal

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

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

InChI

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3

InChIKey

NEHNMFOYXAPHSD-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enal

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 316
References: 38887
Patents: 154.13577 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]+	155.14305	137.7
[M+Na]+	177.12499	143.6
[M-H]-	153.12849	137.7
[M+NH4]+	172.16959	159.0
[M+K]+	193.09893	142.6
[M+H-H2O]+	137.13303	133.1
[M+HCOO]-	199.13397	158.9
[M+CH3COO]-	213.14962	180.5
[M+Na-2H]-	175.11044	140.3
[M]+	154.13522	139.2
[M]-	154.13632	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe