CID 12821

3-acetylbenzenesulfonyl fluoride

Structural Information

Molecular Formula
C8H7FO3S
SMILES
CC(=O)C1=CC(=CC=C1)S(=O)(=O)F
InChI
InChI=1S/C8H7FO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3
InChIKey
NEVFJPDNDDMQGD-UHFFFAOYSA-N
Compound name
3-acetylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

202.01 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01728 135.9
[M+Na]+ 224.99922 145.5
[M-H]- 201.00272 139.1
[M+NH4]+ 220.04382 155.6
[M+K]+ 240.97316 143.0
[M+H-H2O]+ 185.00726 129.9
[M+HCOO]- 247.00820 153.1
[M+CH3COO]- 261.02385 180.6
[M+Na-2H]- 222.98467 139.7
[M]+ 202.00945 138.0
[M]- 202.01055 138.0
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