CID 6481298

5-methoxy-2-(p-tolylsulfanyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C18H14O3S
SMILES
CC1=CC=C(C=C1)SC2=CC(=O)C3=C(C2=O)C=CC=C3OC
InChI
InChI=1S/C18H14O3S/c1-11-6-8-12(9-7-11)22-16-10-14(19)17-13(18(16)20)4-3-5-15(17)21-2/h3-10H,1-2H3
InChIKey
ZLCKXOVFRGPPJM-UHFFFAOYSA-N
Compound name
5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.06638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07366 168.2
[M+Na]+ 333.05560 178.4
[M-H]- 309.05910 176.6
[M+NH4]+ 328.10020 185.0
[M+K]+ 349.02954 173.1
[M+H-H2O]+ 293.06364 160.7
[M+HCOO]- 355.06458 185.5
[M+CH3COO]- 369.08023 206.1
[M+Na-2H]- 331.04105 170.5
[M]+ 310.06583 173.2
[M]- 310.06693 173.2
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.