CID 6878949

613249-90-4

Structural Information

Molecular Formula
C22H20N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC4=CC=CC=C43)OC
InChI
InChI=1S/C22H20N4O2S/c1-3-28-17-9-6-8-16(13-17)21-24-25-22(29)26(21)23-14-19-18-10-5-4-7-15(18)11-12-20(19)27-2/h4-14H,3H2,1-2H3,(H,25,29)/b23-14+
InChIKey
HKCMFQDFVXRMNV-OEAKJJBVSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1307 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13798 196.9
[M+Na]+ 427.11992 208.2
[M-H]- 403.12342 205.0
[M+NH4]+ 422.16452 207.2
[M+K]+ 443.09386 199.7
[M+H-H2O]+ 387.12796 186.6
[M+HCOO]- 449.12890 214.7
[M+CH3COO]- 463.14455 207.0
[M+Na-2H]- 425.10537 198.8
[M]+ 404.13015 203.4
[M]- 404.13125 203.4
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.