CID 6481306

2-(4-chlorophenyl)sulfanyl-8-methoxy-naphthalene-1,4-dione

Structural Information

Molecular Formula
C17H11ClO3S
SMILES
COC1=CC=CC2=C1C(=O)C(=CC2=O)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H11ClO3S/c1-21-14-4-2-3-12-13(19)9-15(17(20)16(12)14)22-11-7-5-10(18)6-8-11/h2-9H,1H3
InChIKey
MRPBYCGLLGNORC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.01175 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01903 169.9
[M+Na]+ 353.00097 181.2
[M-H]- 329.00447 178.3
[M+NH4]+ 348.04557 186.8
[M+K]+ 368.97491 174.8
[M+H-H2O]+ 313.00901 163.5
[M+HCOO]- 375.00995 183.0
[M+CH3COO]- 389.02560 182.4
[M+Na-2H]- 350.98642 172.3
[M]+ 330.01120 176.8
[M]- 330.01230 176.8
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.