CID 1980798

617694-62-9

Structural Information

Molecular Formula
C20H19N3O2S2
SMILES
CCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CS4)S2
InChI
InChI=1S/C20H19N3O2S2/c1-2-3-6-11-25-15-9-5-4-8-14(15)13-17-19(24)23-20(27-17)21-18(22-23)16-10-7-12-26-16/h4-5,7-10,12-13H,2-3,6,11H2,1H3/b17-13+
InChIKey
DRGIYIVUYZGZRA-GHRIWEEISA-N
Compound name
(5E)-5-[(2-pentoxyphenyl)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

0
References

0
Patents

397.09186 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09914 193.6
[M+Na]+ 420.08108 208.2
[M-H]- 396.08458 203.7
[M+NH4]+ 415.12568 209.7
[M+K]+ 436.05502 201.5
[M+H-H2O]+ 380.08912 188.0
[M+HCOO]- 442.09006 210.2
[M+CH3COO]- 456.10571 205.9
[M+Na-2H]- 418.06653 189.7
[M]+ 397.09131 205.1
[M]- 397.09241 205.1
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.