CID 5364526

Ethyl citral

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CC/C(=C/CC/C(=C/C=O)/C)/C

InChI

InChI=1S/C11H18O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8-9H,4-5,7H2,1-3H3/b10-6+,11-8+

InChIKey

BCEQJZNLIKMDEU-NSJFVGFPSA-N

Compound name

(2E,6E)-3,7-dimethylnona-2,6-dienal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 264
Patents: 166.13577 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]+	167.14305	140.8
[M+Na]+	189.12499	146.6
[M-H]-	165.12849	140.6
[M+NH4]+	184.16959	161.6
[M+K]+	205.09893	144.7
[M+H-H2O]+	149.13303	136.1
[M+HCOO]-	211.13397	161.9
[M+CH3COO]-	225.14962	181.9
[M+Na-2H]-	187.11044	142.9
[M]+	166.13522	141.9
[M]-	166.13632	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe