CID 502610

1,4-naphthalenedione, 2-hydroxy-3-[3-[4-(phenylthio)phenyl]propyl]-

Structural Information

Molecular Formula
C25H20O3S
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)CCCC3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C25H20O3S/c26-23-20-10-4-5-11-21(20)24(27)25(28)22(23)12-6-7-17-13-15-19(16-14-17)29-18-8-2-1-3-9-18/h1-5,8-11,13-16,26H,6-7,12H2
InChIKey
LUQGPWRITAAZLU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[3-(4-phenylsulfanylphenyl)propyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.1133 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12058 195.3
[M+Na]+ 423.10252 203.1
[M-H]- 399.10602 204.3
[M+NH4]+ 418.14712 206.8
[M+K]+ 439.07646 195.2
[M+H-H2O]+ 383.11056 185.8
[M+HCOO]- 445.11150 210.0
[M+CH3COO]- 459.12715 204.6
[M+Na-2H]- 421.08797 196.0
[M]+ 400.11275 197.8
[M]- 400.11385 197.8
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.