CID 165587954

Schembl26786884

Structural Information

Molecular Formula

C₃H₄FNO₃S

SMILES

C(CS(=O)(=O)F)N=C=O

InChI

InChI=1S/C3H4FNO3S/c4-9(7,8)2-1-5-3-6/h1-2H2

InChIKey

IQXQHIWNRGWCLN-UHFFFAOYSA-N

Compound name

2-isocyanatoethanesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 152.9896 Da
Monoisotopic Mass: 0.9
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]+	153.99688	123.3
[M+Na]+	175.97882	132.7
[M-H]-	151.98232	124.4
[M+NH4]+	171.02342	145.2
[M+K]+	191.95276	131.6
[M+H-H2O]+	135.98686	117.7
[M+HCOO]-	197.98780	143.9
[M+CH3COO]-	212.00345	174.1
[M+Na-2H]-	173.96427	129.3
[M]+	152.98905	126.3
[M]-	152.99015	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe