CID 6477816

Nsc657436

Structural Information

Molecular Formula
C18H10Cl2NO3S2
SMILES
C1=CC(=C(C=C1C2=CSC3=[N+]2C(=O)/C(=C/C4=C(C=C(C=C4)Cl)Cl)/S3)O)O
InChI
InChI=1S/C18H9Cl2NO3S2/c19-11-3-1-9(12(20)7-11)6-16-17(24)21-13(8-25-18(21)26-16)10-2-4-14(22)15(23)5-10/h1-8H,(H-,22,23)/p+1/b16-6-
InChIKey
MOZHDYKDVPQSDL-SOFYXZRVSA-O
Compound name
(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-(3,4-dihydroxyphenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.9479 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.95518 193.9
[M+Na]+ 444.93712 206.2
[M-H]- 420.94062 202.2
[M+NH4]+ 439.98172 208.8
[M+K]+ 460.91106 192.3
[M+H-H2O]+ 404.94516 193.5
[M+HCOO]- 466.94610 195.2
[M+CH3COO]- 480.96175 206.8
[M+Na-2H]- 442.92257 191.4
[M]+ 421.94735 198.9
[M]- 421.94845 198.9
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

No patent data available for this compound.