CID 5467820

Nsc659423

Structural Information

Molecular Formula
C19H20NO6S2
SMILES
CCOC(=O)C1=C([N+]2=C(S1)S/C(=C\C3=CC(=C(C(=C3)OC)OC)OC)/C2=O)C
InChI
InChI=1S/C19H20NO6S2/c1-6-26-18(22)16-10(2)20-17(21)14(27-19(20)28-16)9-11-7-12(23-3)15(25-5)13(8-11)24-4/h7-9H,6H2,1-5H3/q+1/b14-9-
InChIKey
BKHLDPKDAKEKGX-ZROIWOOFSA-N
Compound name
ethyl (2Z)-5-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0732 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08048 197.9
[M+Na]+ 445.06242 207.3
[M-H]- 421.06592 205.5
[M+NH4]+ 440.10702 212.5
[M+K]+ 461.03636 198.0
[M+H-H2O]+ 405.07046 195.6
[M+HCOO]- 467.07140 209.0
[M+CH3COO]- 481.08705 215.8
[M+Na-2H]- 443.04787 195.1
[M]+ 422.07265 208.3
[M]- 422.07375 208.3
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.