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
7
Annotation Hits

178
References

15116
Patents

173.99867 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.005946 130.7
[M+Na]+ 196.987888 139.6
[M-H]- 172.991394 133.6
[M+NH4]+ 192.032493 150.6
[M+K]+ 212.961828 137.7
[M+H-H2O]+ 156.995930 125.7
[M+HCOO]- 218.996871 149.2
[M+CH3COO]- 233.012521 170.3
[M+Na-2H]- 194.973336 137.4
[M]+ 173.99812142 133.6
[M]- 173.99921858 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