CID 119933

28341-67-5

Structural Information

Molecular Formula
C14H14O5S
SMILES
CC1=C(C=CC(=C1O)S(=O)C2=C(C(=C(C=C2)O)C)O)O
InChI
InChI=1S/C14H14O5S/c1-7-9(15)3-5-11(13(7)17)20(19)12-6-4-10(16)8(2)14(12)18/h3-6,15-18H,1-2H3
InChIKey
LRCGUJDNHJWEOI-UHFFFAOYSA-N
Compound name
4-(2,4-dihydroxy-3-methylphenyl)sulfinyl-2-methylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

294.05618 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.06346 164.6
[M+Na]+ 317.04540 177.1
[M+NH4]+ 312.09000 170.8
[M+K]+ 333.01934 171.1
[M-H]- 293.04890 166.1
[M+Na-2H]- 315.03085 169.1
[M]+ 294.05563 167.1
[M]- 294.05673 167.1
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