CID 20822578

4-isopropylphenyl sulfate

Structural Information

Molecular Formula
C9H12O4S
SMILES
CC(C)C1=CC=C(C=C1)OS(=O)(=O)O
InChI
InChI=1S/C9H12O4S/c1-7(2)8-3-5-9(6-4-8)13-14(10,11)12/h3-7H,1-2H3,(H,10,11,12)
InChIKey
ATVYHUAANHMUAO-UHFFFAOYSA-N
Compound name
(4-propan-2-ylphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

216.04562 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.052896 143.1
[M+Na]+ 239.034838 151.3
[M-H]- 215.038344 145.9
[M+NH4]+ 234.079443 161.5
[M+K]+ 255.008778 149.2
[M+H-H2O]+ 199.042880 137.8
[M+HCOO]- 261.043821 159.5
[M+CH3COO]- 275.059471 181.4
[M+Na-2H]- 237.020286 146.7
[M]+ 216.04507142 146.9
[M]- 216.04616858 146.9
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

patents stripe