CID 1974861

617694-29-8

Structural Information

Molecular Formula
C19H17N3O3S2
SMILES
CCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=CS4)S2)OCC
InChI
InChI=1S/C19H17N3O3S2/c1-3-24-13-8-7-12(10-14(13)25-4-2)11-16-18(23)22-19(27-16)20-17(21-22)15-6-5-9-26-15/h5-11H,3-4H2,1-2H3/b16-11-
InChIKey
HPYNDAVVRHQEIV-WJDWOHSUSA-N
Compound name
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

399.07114 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07842 193.2
[M+Na]+ 422.06036 208.4
[M-H]- 398.06386 203.7
[M+NH4]+ 417.10496 209.2
[M+K]+ 438.03430 202.5
[M+H-H2O]+ 382.06840 188.0
[M+HCOO]- 444.06934 210.1
[M+CH3COO]- 458.08499 205.8
[M+Na-2H]- 420.04581 189.3
[M]+ 399.07059 206.0
[M]- 399.07169 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.