CID 74426

Phenyl hydrogen sulfate

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

15091
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 130.7
[M+Na]+ 196.98789 139.6
[M-H]- 172.99139 133.6
[M+NH4]+ 192.03249 150.6
[M+K]+ 212.96183 137.7
[M+H-H2O]+ 156.99593 125.7
[M+HCOO]- 218.99687 149.2
[M+CH3COO]- 233.01252 170.3
[M+Na-2H]- 194.97334 137.4
[M]+ 173.99812 133.6
[M]- 173.99922 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.