CID 165178605

Methyl 6-sulfamoylhexanoate

Structural Information

Molecular Formula

C₇H₁₅NO₄S

SMILES

COC(=O)CCCCCS(=O)(=O)N

InChI

InChI=1S/C7H15NO4S/c1-12-7(9)5-3-2-4-6-13(8,10)11/h2-6H2,1H3,(H2,8,10,11)

InChIKey

YEVKCMGMESHUKF-UHFFFAOYSA-N

Compound name

methyl 6-sulfamoylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 209.07217 Da
Monoisotopic Mass: -0.2
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]+	210.07945	144.5
[M+Na]+	232.06139	150.9
[M-H]-	208.06489	144.1
[M+NH4]+	227.10599	163.1
[M+K]+	248.03533	149.5
[M+H-H2O]+	192.06943	139.0
[M+HCOO]-	254.07037	161.7
[M+CH3COO]-	268.08602	184.1
[M+Na-2H]-	230.04684	146.6
[M]+	209.07162	148.7
[M]-	209.07272	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe