CID 74426

Phenylsulfate

Structural Information

Molecular Formula
C6H6O4S
SMILES
C1=CC=C(C=C1)OS(=O)(=O)O
InChI
InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKey
CTYRPMDGLDAWRQ-UHFFFAOYSA-N
Compound name
phenyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

178
References

10528
Patents

173.99867 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.00595 132.2
[M+Na]+ 196.98789 143.4
[M+NH4]+ 192.03249 139.8
[M+K]+ 212.96183 137.4
[M-H]- 172.99139 132.2
[M+Na-2H]- 194.97334 138.0
[M]+ 173.99812 134.1
[M]- 173.99922 134.1
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