CID 5467669

Nsc657720

Structural Information

Molecular Formula
C18H10ClN2O3S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CSC3=[N+]2C(=O)/C(=C/C4=CC=C(C=C4)Cl)/S3
InChI
InChI=1S/C18H10ClN2O3S2/c19-13-6-4-11(5-7-13)8-16-17(22)20-15(10-25-18(20)26-16)12-2-1-3-14(9-12)21(23)24/h1-10H/q+1/b16-8-
InChIKey
FHCJBAWEUMKLHQ-PXNMLYILSA-N
Compound name
(6Z)-6-[(4-chlorophenyl)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

400.98215 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.98943 196.7
[M+Na]+ 423.97137 205.3
[M-H]- 399.97487 206.8
[M+NH4]+ 419.01597 210.9
[M+K]+ 439.94531 188.6
[M+H-H2O]+ 383.97941 197.8
[M+HCOO]- 445.98035 205.5
[M+CH3COO]- 459.99600 202.8
[M+Na-2H]- 421.95682 197.9
[M]+ 400.98160 197.5
[M]- 400.98270 197.5
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.