CID 11532151

1,4-naphthalenedione, 2,3-bis[(4-methoxyphenyl)thio]-

Structural Information

Molecular Formula
C24H18O4S2
SMILES
COC1=CC=C(C=C1)SC2=C(C(=O)C3=CC=CC=C3C2=O)SC4=CC=C(C=C4)OC
InChI
InChI=1S/C24H18O4S2/c1-27-15-7-11-17(12-8-15)29-23-21(25)19-5-3-4-6-20(19)22(26)24(23)30-18-13-9-16(28-2)10-14-18/h3-14H,1-2H3
InChIKey
QMQKTJBMOPHURH-UHFFFAOYSA-N
Compound name
2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

434.06464 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.07192 199.5
[M+Na]+ 457.05386 208.4
[M-H]- 433.05736 209.6
[M+NH4]+ 452.09846 210.7
[M+K]+ 473.02780 201.3
[M+H-H2O]+ 417.06190 190.3
[M+HCOO]- 479.06284 210.9
[M+CH3COO]- 493.07849 208.9
[M+Na-2H]- 455.03931 200.0
[M]+ 434.06409 206.2
[M]- 434.06519 206.2
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.