CID 119933

Einecs 248-979-5

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 161.5
[M+Na]+ 317.04540 170.7
[M-H]- 293.04890 164.3
[M+NH4]+ 312.09000 175.3
[M+K]+ 333.01934 165.7
[M+H-H2O]+ 277.05344 155.6
[M+HCOO]- 339.05438 174.6
[M+CH3COO]- 353.07003 194.4
[M+Na-2H]- 315.03085 160.1
[M]+ 294.05563 163.8
[M]- 294.05673 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