CID 6477818

Nsc657445

Structural Information

Molecular Formula
C18H9Cl2N2O3S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CSC3=[N+]2C(=O)/C(=C/C4=C(C=C(C=C4)Cl)Cl)/S3
InChI
InChI=1S/C18H9Cl2N2O3S2/c19-12-5-4-10(14(20)8-12)7-16-17(23)21-15(9-26-18(21)27-16)11-2-1-3-13(6-11)22(24)25/h1-9H/q+1/b16-7-
InChIKey
WXOBMQBMVPTULF-APSNUPSMSA-N
Compound name
(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-[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

434.94318 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.95046 204.3
[M+Na]+ 457.93240 213.0
[M-H]- 433.93590 213.6
[M+NH4]+ 452.97700 217.5
[M+K]+ 473.90634 196.4
[M+H-H2O]+ 417.94044 206.1
[M+HCOO]- 479.94138 207.9
[M+CH3COO]- 493.95703 207.9
[M+Na-2H]- 455.91785 203.9
[M]+ 434.94263 206.4
[M]- 434.94373 206.4
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.