CID 5467783

Nsc659109

Structural Information

Molecular Formula
C18H18NO5S2
SMILES
CCOC(=O)CC1=CSC2=[N+]1C(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/S2
InChI
InChI=1S/C18H18NO5S2/c1-4-24-16(20)9-12-10-25-18-19(12)17(21)15(26-18)8-11-5-6-13(22-2)14(7-11)23-3/h5-8,10H,4,9H2,1-3H3/q+1/b15-8-
InChIKey
PZBQPQOMHBLXNJ-NVNXTCNLSA-N
Compound name
ethyl 2-[(6Z)-6-[(3,4-dimethoxyphenyl)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

392.06265 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06993 191.9
[M+Na]+ 415.05187 201.1
[M-H]- 391.05537 199.3
[M+NH4]+ 410.09647 207.6
[M+K]+ 431.02581 191.3
[M+H-H2O]+ 375.05991 189.4
[M+HCOO]- 437.06085 203.5
[M+CH3COO]- 451.07650 208.5
[M+Na-2H]- 413.03732 190.1
[M]+ 392.06210 200.0
[M]- 392.06320 200.0
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.