CID 63845738

1082482-07-2

Structural Information

Molecular Formula

C₇H₁₃NO₃S

SMILES

CS(=O)(=O)N1CCCC(C1)C=O

InChI

InChI=1S/C7H13NO3S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h6-7H,2-5H2,1H3

InChIKey

JARYIIOEQZHVQU-UHFFFAOYSA-N

Compound name

1-methylsulfonylpiperidine-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 191.06161 Da
Monoisotopic Mass: -0.5
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]+	192.06889	138.7
[M+Na]+	214.05083	145.8
[M-H]-	190.05433	140.7
[M+NH4]+	209.09543	157.3
[M+K]+	230.02477	144.1
[M+H-H2O]+	174.05887	133.0
[M+HCOO]-	236.05981	152.7
[M+CH3COO]-	250.07546	177.9
[M+Na-2H]-	212.03628	141.8
[M]+	191.06106	138.4
[M]-	191.06216	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.