CID 6081493

Nsc658296

Structural Information

Molecular Formula
C19H14NO4S2
SMILES
COC1=CC=CC=C1/C=C\2/C(=O)[N+]3=C(S2)SC=C3C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C19H13NO4S2/c1-24-16-5-3-2-4-12(16)9-17-18(23)20-13(10-25-19(20)26-17)11-6-7-14(21)15(22)8-11/h2-10H,1H3,(H-,21,22)/p+1/b17-9-
InChIKey
FUMNPECDLWYZOH-MFOYZWKCSA-O
Compound name
(6Z)-3-(3,4-dihydroxyphenyl)-6-[(2-methoxyphenyl)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

384.03644 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04372 188.2
[M+Na]+ 407.02566 198.8
[M-H]- 383.02916 196.8
[M+NH4]+ 402.07026 203.0
[M+K]+ 422.99960 186.3
[M+H-H2O]+ 367.03370 185.9
[M+HCOO]- 429.03464 199.0
[M+CH3COO]- 443.05029 203.0
[M+Na-2H]- 405.01111 187.5
[M]+ 384.03589 191.5
[M]- 384.03699 191.5
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.