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 159.3
[M+Na]+ 301.05050 168.8
[M-H]- 277.05400 165.7
[M+NH4]+ 296.09510 175.5
[M+K]+ 317.02444 164.7
[M+H-H2O]+ 261.05854 152.8
[M+HCOO]- 323.05948 176.7
[M+CH3COO]- 337.07513 193.8
[M+Na-2H]- 299.03595 163.0
[M]+ 278.06073 163.8
[M]- 278.06183 163.8
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