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

5
Patents

216.04562 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05290 143.1
[M+Na]+ 239.03484 151.3
[M-H]- 215.03834 145.9
[M+NH4]+ 234.07944 161.5
[M+K]+ 255.00878 149.2
[M+H-H2O]+ 199.04288 137.8
[M+HCOO]- 261.04382 159.5
[M+CH3COO]- 275.05947 181.4
[M+Na-2H]- 237.02029 146.7
[M]+ 216.04507 146.9
[M]- 216.04617 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