CID 5934360

Nsc657717

Structural Information

Molecular Formula
C18H10N3O5S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C\2/C(=O)[N+]3=C(S2)SC=C3C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H10N3O5S2/c22-17-16(9-11-2-1-3-14(8-11)21(25)26)28-18-19(17)15(10-27-18)12-4-6-13(7-5-12)20(23)24/h1-10H/q+1/b16-9-
InChIKey
QCFNMMYBTCDKAQ-SXGWCWSVSA-N
Compound name
(6Z)-3-(4-nitrophenyl)-6-[(3-nitrophenyl)methylidene]-[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

412.0062 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01348 202.8
[M+Na]+ 434.99542 207.0
[M-H]- 410.99892 212.0
[M+NH4]+ 430.04002 213.1
[M+K]+ 450.96936 187.7
[M+H-H2O]+ 395.00346 205.7
[M+HCOO]- 457.00440 215.3
[M+CH3COO]- 471.02005 201.8
[M+Na-2H]- 432.98087 207.3
[M]+ 412.00565 198.1
[M]- 412.00675 198.1
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.