CID 4615423

P-cresol sulfate

Structural Information

Molecular Formula
C7H8O4S
SMILES
CC1=CC=C(C=C1)OS(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey
WGNAKZGUSRVWRH-UHFFFAOYSA-N
Compound name
(4-methylphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

292
References

1865
Patents

188.01433 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02161 134.4
[M+Na]+ 211.00355 143.8
[M-H]- 187.00705 137.6
[M+NH4]+ 206.04815 154.0
[M+K]+ 226.97749 141.6
[M+H-H2O]+ 171.01159 129.4
[M+HCOO]- 233.01253 152.5
[M+CH3COO]- 247.02818 174.5
[M+Na-2H]- 208.98900 140.0
[M]+ 188.01378 138.1
[M]- 188.01488 138.1
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