CID 1979402

617695-16-6

Structural Information

Molecular Formula
C21H21N3O2S2
SMILES
CCCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CS4)S2
InChI
InChI=1S/C21H21N3O2S2/c1-2-3-4-7-12-26-16-10-6-5-9-15(16)14-18-20(25)24-21(28-18)22-19(23-24)17-11-8-13-27-17/h5-6,8-11,13-14H,2-4,7,12H2,1H3/b18-14+
InChIKey
KKFXSMVLCHAHRY-NBVRZTHBSA-N
Compound name
(5E)-5-[(2-hexoxyphenyl)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

411.1075 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11478 197.7
[M+Na]+ 434.09672 211.7
[M-H]- 410.10022 207.5
[M+NH4]+ 429.14132 213.1
[M+K]+ 450.07066 204.8
[M+H-H2O]+ 394.10476 191.8
[M+HCOO]- 456.10570 213.9
[M+CH3COO]- 470.12135 209.4
[M+Na-2H]- 432.08217 193.2
[M]+ 411.10695 209.4
[M]- 411.10805 209.4
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.