CID 6477820

Nsc657585

Structural Information

Molecular Formula
C17H16NO5S2
SMILES
CCOC(=O)CC1=CSC2=[N+]1C(=O)/C(=C/C3=C(C(=CC=C3)OC)O)/S2
InChI
InChI=1S/C17H15NO5S2/c1-3-23-14(19)8-11-9-24-17-18(11)16(21)13(25-17)7-10-5-4-6-12(22-2)15(10)20/h4-7,9H,3,8H2,1-2H3/p+1
InChIKey
FEBZFDALVFQMSR-UHFFFAOYSA-O
Compound name
ethyl 2-[(6Z)-6-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.047 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05428 186.9
[M+Na]+ 401.03622 196.0
[M-H]- 377.03972 193.0
[M+NH4]+ 396.08082 202.5
[M+K]+ 417.01016 185.6
[M+H-H2O]+ 361.04426 184.8
[M+HCOO]- 423.04520 197.4
[M+CH3COO]- 437.06085 203.3
[M+Na-2H]- 399.02167 185.4
[M]+ 378.04645 193.0
[M]- 378.04755 193.0
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.