CID 112749

4-sulfoacetophenone

Structural Information

Molecular Formula
C8H8O4S
SMILES
CC(=O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKey
ACPXHHDRVABPNY-UHFFFAOYSA-N
Compound name
4-acetylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

686
Patents

200.01433 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.021606 137.5
[M+Na]+ 223.003548 146.4
[M-H]- 199.007054 140.6
[M+NH4]+ 218.048153 156.5
[M+K]+ 238.977488 143.9
[M+H-H2O]+ 183.011590 132.5
[M+HCOO]- 245.012531 154.5
[M+CH3COO]- 259.028181 177.5
[M+Na-2H]- 220.988996 141.6
[M]+ 200.01378142 140.3
[M]- 200.01487858 140.3
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