CID 67701712

847696-37-1

Structural Information

Molecular Formula
C15H16O5S
SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OS(=O)(=O)O
InChI
InChI=1S/C15H16O5S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19)
InChIKey
DOJJVTGTRZSDLJ-UHFFFAOYSA-N
Compound name
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

308.07184 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07912 167.9
[M+Na]+ 331.06106 175.6
[M-H]- 307.06456 172.5
[M+NH4]+ 326.10566 181.7
[M+K]+ 347.03500 171.6
[M+H-H2O]+ 291.06910 161.5
[M+HCOO]- 353.07004 182.1
[M+CH3COO]- 367.08569 195.9
[M+Na-2H]- 329.04651 172.7
[M]+ 308.07129 171.3
[M]- 308.07239 171.3
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