CID 535051

2-chlorohexanal

Structural Information

Molecular Formula

SMILES

CCCCC(C=O)Cl

InChI

InChI=1S/C6H11ClO/c1-2-3-4-6(7)5-8/h5-6H,2-4H2,1H3

InChIKey

WSMIPVGUPYXHDT-UHFFFAOYSA-N

Compound name

2-chlorohexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 134.04984 Da
Monoisotopic Mass: 2.2
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]+	135.057116	125.9
[M+Na]+	157.039058	134.0
[M-H]-	133.042564	126.2
[M+NH4]+	152.083663	148.8
[M+K]+	173.012998	131.9
[M+H-H2O]+	117.047100	122.6
[M+HCOO]-	179.048041	144.6
[M+CH3COO]-	193.063691	173.1
[M+Na-2H]-	155.024506	131.4
[M]+	134.04929142	129.0
[M]-	134.05038858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe