CID 53816183

2731014-02-9

Structural Information

Molecular Formula

C₇H₈FNO₂S

SMILES

C1=CC(=CC(=C1)S(=O)(=O)F)CN

InChI

InChI=1S/C7H8FNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H,5,9H2

InChIKey

FSMSVHSBCLBPJV-UHFFFAOYSA-N

Compound name

3-(aminomethyl)benzenesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 189.02597 Da
Monoisotopic Mass: 0.0
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]+	190.033246	134.2
[M+Na]+	212.015188	143.4
[M-H]-	188.018694	136.6
[M+NH4]+	207.059793	153.9
[M+K]+	227.989128	140.1
[M+H-H2O]+	172.023230	127.8
[M+HCOO]-	234.024171	152.6
[M+CH3COO]-	248.039821	179.8
[M+Na-2H]-	210.000636	138.8
[M]+	189.02542142	133.9
[M]-	189.02651858	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe