CID 89798625

Dtxsid201035882

Structural Information

Molecular Formula
C14H14O4S
SMILES
CC1=C(C(=CC=C1)C)OS(=O)(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C14H14O4S/c1-10-4-3-5-11(2)14(10)18-19(16,17)13-8-6-12(15)7-9-13/h3-9,15H,1-2H3
InChIKey
AGNCPLAEUFOQPN-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) 4-hydroxybenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

278.06128 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06856 160.8
[M+Na]+ 301.05050 174.5
[M+NH4]+ 296.09510 168.3
[M+K]+ 317.02444 166.7
[M-H]- 277.05400 163.6
[M+Na-2H]- 299.03595 168.4
[M]+ 278.06073 164.1
[M]- 278.06183 164.1
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