CID 5778222

Nsc659446

Structural Information

Molecular Formula
C20H15N2O5S2
SMILES
COC1=C(C=C(C=C1)/C=C\2/C(=O)[N+]3=C(S2)SC=C3C4=CC=C(C=C4)[N+](=O)[O-])OC
InChI
InChI=1S/C20H15N2O5S2/c1-26-16-8-3-12(9-17(16)27-2)10-18-19(23)21-15(11-28-20(21)29-18)13-4-6-14(7-5-13)22(24)25/h3-11H,1-2H3/q+1/b18-10-
InChIKey
FBGPUGOGZRSDBF-ZDLGFXPLSA-N
Compound name
(6Z)-6-[(3,4-dimethoxyphenyl)methylidene]-3-(4-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

427.04224 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.04952 203.8
[M+Na]+ 450.03146 211.1
[M-H]- 426.03496 214.1
[M+NH4]+ 445.07606 216.1
[M+K]+ 466.00540 195.9
[M+H-H2O]+ 410.03950 203.7
[M+HCOO]- 472.04044 216.7
[M+CH3COO]- 486.05609 210.0
[M+Na-2H]- 448.01691 205.5
[M]+ 427.04169 205.9
[M]- 427.04279 205.9
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.