CID 20818

Benzyl sulfate

Structural Information

Molecular Formula
C7H8O4S
SMILES
C1=CC=C(C=C1)COS(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKey
CZNJCCVKDVCRKF-UHFFFAOYSA-N
Compound name
benzyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

977
Patents

188.01433 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02161 135.2
[M+Na]+ 211.00355 143.7
[M-H]- 187.00705 138.0
[M+NH4]+ 206.04815 154.5
[M+K]+ 226.97749 141.5
[M+H-H2O]+ 171.01159 130.0
[M+HCOO]- 233.01253 153.4
[M+CH3COO]- 247.02818 173.3
[M+Na-2H]- 208.98900 141.4
[M]+ 188.01378 138.5
[M]- 188.01488 138.5
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