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]+ 332.10634 176.2
[M+Na]+ 354.08828 188.8
[M-H]- 330.09178 181.9
[M+NH4]+ 349.13288 192.2
[M+K]+ 370.06222 183.8
[M+H-H2O]+ 314.09632 168.7
[M+HCOO]- 376.09726 195.1
[M+CH3COO]- 390.11291 205.6
[M+Na-2H]- 352.07373 175.8
[M]+ 331.09851 186.3
[M]- 331.09961 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.