CID 458339

4-sulfophenol acetate

Structural Information

Molecular Formula
C8H8O5S
SMILES
CC(=O)OC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C8H8O5S/c1-6(9)13-7-2-4-8(5-3-7)14(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKey
PCWITQSPDHVTKN-UHFFFAOYSA-N
Compound name
4-acetyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

442
Patents

216.00925 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01653 140.9
[M+Na]+ 238.99847 149.7
[M-H]- 215.00197 143.9
[M+NH4]+ 234.04307 159.2
[M+K]+ 254.97241 147.7
[M+H-H2O]+ 199.00651 135.7
[M+HCOO]- 261.00745 158.1
[M+CH3COO]- 275.02310 179.0
[M+Na-2H]- 236.98392 145.2
[M]+ 216.00870 145.0
[M]- 216.00980 145.0
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