CID 15958445

1,4-naphthalenediol, 2-(methylthio)-3-(phenylsulfinyl)-

Structural Information

Molecular Formula
C17H14O3S2
SMILES
CSC1=C(C2=CC=CC=C2C(=C1S(=O)C3=CC=CC=C3)O)O
InChI
InChI=1S/C17H14O3S2/c1-21-16-14(18)12-9-5-6-10-13(12)15(19)17(16)22(20)11-7-3-2-4-8-11/h2-10,18-19H,1H3
InChIKey
KBZSLBHIZQGIOZ-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-methylsulfanylnaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.03842 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04570 168.5
[M+Na]+ 353.02764 177.4
[M-H]- 329.03114 173.5
[M+NH4]+ 348.07224 183.0
[M+K]+ 369.00158 170.2
[M+H-H2O]+ 313.03568 162.2
[M+HCOO]- 375.03662 177.9
[M+CH3COO]- 389.05227 178.9
[M+Na-2H]- 351.01309 170.2
[M]+ 330.03787 171.7
[M]- 330.03897 171.7
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

No patent data available for this compound.