CID 622329

1,4-naphthalenedione, 2-(phenylthio)-

Structural Information

Molecular Formula
C16H10O2S
SMILES
C1=CC=C(C=C1)SC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H10O2S/c17-14-10-15(19-11-6-2-1-3-7-11)16(18)13-9-5-4-8-12(13)14/h1-10H
InChIKey
YRZIOOUBKJSECZ-UHFFFAOYSA-N
Compound name
2-phenylsulfanylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

266.04016 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.04744 156.1
[M+Na]+ 289.02938 165.8
[M-H]- 265.03288 164.2
[M+NH4]+ 284.07398 174.3
[M+K]+ 305.00332 160.2
[M+H-H2O]+ 249.03742 149.0
[M+HCOO]- 311.03836 174.1
[M+CH3COO]- 325.05401 169.0
[M+Na-2H]- 287.01483 160.7
[M]+ 266.03961 158.2
[M]- 266.04071 158.2
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

No patent data available for this compound.