CID 52589

2-benzylthio-3-chloro-1,4-naphthoquinone

Structural Information

Molecular Formula
C17H11ClO2S
SMILES
C1=CC=C(C=C1)CSC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C17H11ClO2S/c18-14-15(19)12-8-4-5-9-13(12)16(20)17(14)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
MZJPVYZIMKYPCN-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-chloronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

314.0168 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.02408 166.8
[M+Na]+ 337.00602 177.6
[M-H]- 313.00952 175.0
[M+NH4]+ 332.05062 184.2
[M+K]+ 352.97996 170.4
[M+H-H2O]+ 297.01406 160.5
[M+HCOO]- 359.01500 179.9
[M+CH3COO]- 373.03065 179.2
[M+Na-2H]- 334.99147 169.7
[M]+ 314.01625 171.9
[M]- 314.01735 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe