CID 5273250

Chembl95417

Structural Information

Molecular Formula
C17H9ClO5S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC2=CC(=O)C3=C(C=CC(=C3C2=O)O)Cl
InChI
InChI=1S/C17H9ClO5S/c18-9-5-6-10(19)15-14(9)11(20)7-13(16(15)21)24-12-4-2-1-3-8(12)17(22)23/h1-7,19H,(H,22,23)
InChIKey
QZENGGZGUYQGRR-UHFFFAOYSA-N
Compound name
2-(5-chloro-8-hydroxy-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.98593 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.99321 173.7
[M+Na]+ 382.97515 184.1
[M-H]- 358.97865 179.7
[M+NH4]+ 378.01975 187.7
[M+K]+ 398.94909 177.6
[M+H-H2O]+ 342.98319 168.2
[M+HCOO]- 404.98413 183.3
[M+CH3COO]- 418.99978 208.1
[M+Na-2H]- 380.96060 174.4
[M]+ 359.98538 179.1
[M]- 359.98648 179.1
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

No patent data available for this compound.