CID 67780

3-aminobenzenesulfonyl fluoride

Structural Information

Molecular Formula
C6H6FNO2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)F)N
InChI
InChI=1S/C6H6FNO2S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4H,8H2
InChIKey
PLSYVJDMJWGODG-UHFFFAOYSA-N
Compound name
3-aminobenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

73
Patents

175.01033 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.017606 129.6
[M+Na]+ 197.999548 139.3
[M-H]- 174.003054 132.3
[M+NH4]+ 193.044153 149.9
[M+K]+ 213.973488 136.2
[M+H-H2O]+ 158.007590 123.5
[M+HCOO]- 220.008531 148.4
[M+CH3COO]- 234.024181 176.8
[M+Na-2H]- 195.984996 134.7
[M]+ 175.00978142 129.0
[M]- 175.01087858 129.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe