CID 5362688

Trans-5-dodecenal

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CCCCCC/C=C/CCCC=O

InChI

InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,12H,2-6,9-11H2,1H3/b8-7+

InChIKey

MXYKXSMSECVABY-BQYQJAHWSA-N

Compound name

(E)-dodec-5-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 163
Patents: 182.16707 Da
Monoisotopic Mass: 4.0
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]+	183.17435	146.2
[M+Na]+	205.15629	151.7
[M-H]-	181.15979	145.6
[M+NH4]+	200.20089	166.5
[M+K]+	221.13023	149.3
[M+H-H2O]+	165.16433	141.0
[M+HCOO]-	227.16527	168.8
[M+CH3COO]-	241.18092	185.0
[M+Na-2H]-	203.14174	150.3
[M]+	182.16652	149.8
[M]-	182.16762	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe