CID 268478

72520-37-7

Structural Information

Molecular Formula
C17H11ClO3S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CSC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H11ClO3S/c18-10-5-7-11(8-6-10)22-9-14-15(19)12-3-1-2-4-13(12)16(20)17(14)21/h1-8,19H,9H2
InChIKey
QXGGYTCKICEBFY-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.01175 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01903 169.6
[M+Na]+ 353.00097 180.5
[M-H]- 329.00447 176.7
[M+NH4]+ 348.04557 185.9
[M+K]+ 368.97491 173.2
[M+H-H2O]+ 313.00901 163.7
[M+HCOO]- 375.00995 181.3
[M+CH3COO]- 389.02560 181.5
[M+Na-2H]- 350.98642 171.8
[M]+ 330.01120 174.8
[M]- 330.01230 174.8
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.