CID 5929260

Nsc658294

Structural Information

Molecular Formula
C13H9N2O3S2
SMILES
CC1=CSC2=[N+]1C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/S2
InChI
InChI=1S/C13H9N2O3S2/c1-8-7-19-13-14(8)12(16)11(20-13)6-9-2-4-10(5-3-9)15(17)18/h2-7H,1H3/q+1/b11-6-
InChIKey
SJEGRZPVNHDFFB-WDZFZDKYSA-N
Compound name
(6Z)-3-methyl-6-[(4-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

305.00546 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01274 169.8
[M+Na]+ 327.99468 178.8
[M-H]- 303.99818 177.3
[M+NH4]+ 323.03928 187.4
[M+K]+ 343.96862 164.2
[M+H-H2O]+ 288.00272 171.3
[M+HCOO]- 350.00366 183.4
[M+CH3COO]- 364.01931 187.5
[M+Na-2H]- 325.98013 172.6
[M]+ 305.00491 169.0
[M]- 305.00601 169.0
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.