CID 5478631

Nsc657719

Structural Information

Molecular Formula
C19H12NO5S2
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)[N+]4=C(S3)SC=C4C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C19H11NO5S2/c21-13-3-2-11(7-14(13)22)12-8-26-19-20(12)18(23)17(27-19)6-10-1-4-15-16(5-10)25-9-24-15/h1-8H,9H2,(H-,21,22)/p+1/b17-6-
InChIKey
HCSZLOLPWYTKLS-FMQZQXMHSA-O
Compound name
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-3-(3,4-dihydroxyphenyl)-[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

398.0157 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.02298 187.9
[M+Na]+ 421.00492 199.3
[M-H]- 397.00842 199.3
[M+NH4]+ 416.04952 202.6
[M+K]+ 436.97886 190.7
[M+H-H2O]+ 381.01296 189.2
[M+HCOO]- 443.01390 197.5
[M+CH3COO]- 457.02955 199.1
[M+Na-2H]- 418.99037 188.0
[M]+ 398.01515 192.8
[M]- 398.01625 192.8
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.