CID 53427725

Dodec-6-enal

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CCCCCC=CCCCCC=O

InChI

InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,12H,2-5,8-11H2,1H3

InChIKey

RKSXBPZEKYUCII-UHFFFAOYSA-N

Compound name

dodec-6-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
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]+	183.174346	146.2
[M+Na]+	205.156288	151.7
[M-H]-	181.159794	145.6
[M+NH4]+	200.200893	166.5
[M+K]+	221.130228	149.3
[M+H-H2O]+	165.164330	141.0
[M+HCOO]-	227.165271	168.8
[M+CH3COO]-	241.180921	185.0
[M+Na-2H]-	203.141736	150.3
[M]+	182.16652142	149.8
[M]-	182.16761858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe