CID 9990000

Benzyl sulfamate

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COS(=O)(=O)N

InChI

InChI=1S/C7H9NO3S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)

InChIKey

LHKKUYDIFGSCGS-UHFFFAOYSA-N

Compound name

benzyl sulfamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 195
Patents: 187.03032 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]+	188.03760	135.8
[M+Na]+	210.01954	144.0
[M-H]-	186.02304	139.3
[M+NH4]+	205.06414	155.3
[M+K]+	225.99348	141.5
[M+H-H2O]+	170.02758	130.0
[M+HCOO]-	232.02852	155.5
[M+CH3COO]-	246.04417	178.1
[M+Na-2H]-	208.00499	141.7
[M]+	187.02977	137.6
[M]-	187.03087	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe