CID 5847653

Nsc657446

Structural Information

Molecular Formula
C19H13N2O4S2
SMILES
COC1=CC=CC=C1/C=C\2/C(=O)[N+]3=C(S2)SC=C3C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H13N2O4S2/c1-25-16-8-3-2-5-13(16)10-17-18(22)20-15(11-26-19(20)27-17)12-6-4-7-14(9-12)21(23)24/h2-11H,1H3/q+1/b17-10-
InChIKey
QNNDGMQHGWTLRO-YVLHZVERSA-N
Compound name
(6Z)-6-[(2-methoxyphenyl)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

397.03168 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.03896 196.2
[M+Na]+ 420.02090 203.8
[M-H]- 396.02440 206.4
[M+NH4]+ 415.06550 209.6
[M+K]+ 435.99484 188.2
[M+H-H2O]+ 380.02894 196.2
[M+HCOO]- 442.02988 209.4
[M+CH3COO]- 456.04553 204.1
[M+Na-2H]- 418.00635 198.2
[M]+ 397.03113 196.5
[M]- 397.03223 196.5
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.