CID 1985799

617694-36-7

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
CCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC=N3)S2)OCC
InChI
InChI=1S/C16H17N3O3S/c1-3-7-22-12-6-5-11(8-13(12)21-4-2)9-14-15(20)19-16(23-14)17-10-18-19/h5-6,8-10H,3-4,7H2,1-2H3/b14-9+
InChIKey
LNBBBAYJFWHMRJ-NTEUORMPSA-N
Compound name
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.09906 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.106336 176.2
[M+Na]+ 354.088278 188.8
[M-H]- 330.091784 181.9
[M+NH4]+ 349.132883 192.2
[M+K]+ 370.062218 183.8
[M+H-H2O]+ 314.096320 168.7
[M+HCOO]- 376.097261 195.1
[M+CH3COO]- 390.112911 205.6
[M+Na-2H]- 352.073726 175.8
[M]+ 331.09851142 186.3
[M]- 331.09960858 186.3
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.