CID 1976505

617694-58-3

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC=N3)S2
InChI
InChI=1S/C16H17N3O2S/c1-2-3-6-9-21-13-8-5-4-7-12(13)10-14-15(20)19-16(22-14)17-11-18-19/h4-5,7-8,10-11H,2-3,6,9H2,1H3/b14-10+
InChIKey
SFUKNSYLMPWUKV-GXDHUFHOSA-N
Compound name
(5E)-5-[(2-pentoxyphenyl)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

315.10416 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 172.9
[M+Na]+ 338.09338 185.0
[M-H]- 314.09688 178.3
[M+NH4]+ 333.13798 189.5
[M+K]+ 354.06732 179.5
[M+H-H2O]+ 298.10142 165.2
[M+HCOO]- 360.10236 191.7
[M+CH3COO]- 374.11801 185.2
[M+Na-2H]- 336.07883 173.0
[M]+ 315.10361 181.2
[M]- 315.10471 181.2
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.