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

15152
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

literature stripe

Patent stripe

patents stripe