CID 15958442

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

Structural Information

Molecular Formula
C16H12O3S2
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C3=CC=CC=C3C(=C2S)O)O
InChI
InChI=1S/C16H12O3S2/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)20)21(19)10-6-2-1-3-7-10/h1-9,17-18,20H
InChIKey
ZOWAEWVSFOUJAA-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-sulfanylnaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.0228 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03008 164.3
[M+Na]+ 339.01202 173.7
[M-H]- 315.01552 169.5
[M+NH4]+ 334.05662 179.4
[M+K]+ 354.98596 166.7
[M+H-H2O]+ 299.02006 158.2
[M+HCOO]- 361.02100 174.0
[M+CH3COO]- 375.03665 175.2
[M+Na-2H]- 336.99747 166.5
[M]+ 316.02225 167.2
[M]- 316.02335 167.2
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.