CID 66802

97-29-0

Structural Information

Molecular Formula
C12H10O4S
SMILES
C1=CC(=C(C=C1O)O)SC2=C(C=C(C=C2)O)O
InChI
InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H
InChIKey
WEMYXYMZQRSPIA-UHFFFAOYSA-N
Compound name
4-(2,4-dihydroxyphenyl)sulfanylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

921
Patents

250.02998 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.037256 150.7
[M+Na]+ 273.019198 159.7
[M-H]- 249.022704 153.2
[M+NH4]+ 268.063803 166.1
[M+K]+ 288.993138 154.1
[M+H-H2O]+ 233.027240 144.9
[M+HCOO]- 295.028181 165.4
[M+CH3COO]- 309.043831 183.2
[M+Na-2H]- 271.004646 152.6
[M]+ 250.02943142 151.3
[M]- 250.03052858 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe