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]+ 316.111436 172.9
[M+Na]+ 338.093378 185.0
[M-H]- 314.096884 178.3
[M+NH4]+ 333.137983 189.5
[M+K]+ 354.067318 179.5
[M+H-H2O]+ 298.101420 165.2
[M+HCOO]- 360.102361 191.7
[M+CH3COO]- 374.118011 185.2
[M+Na-2H]- 336.078826 173.0
[M]+ 315.10361142 181.2
[M]- 315.10470858 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.