CID 9633057

497920-36-2

Structural Information

Molecular Formula
C21H18N4O2S
SMILES
COC1=C(C2=CC=CC=C2C=C1)/C=N/N3C(=NNC3=S)C4=CC=CC=C4OC
InChI
InChI=1S/C21H18N4O2S/c1-26-18-10-6-5-9-16(18)20-23-24-21(28)25(20)22-13-17-15-8-4-3-7-14(15)11-12-19(17)27-2/h3-13H,1-2H3,(H,24,28)/b22-13+
InChIKey
MNLJNCKKSCPBDE-LPYMAVHISA-N
Compound name
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11505 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12233 191.8
[M+Na]+ 413.10427 208.7
[M+NH4]+ 408.14887 199.1
[M+K]+ 429.07821 199.3
[M-H]- 389.10777 197.8
[M+Na-2H]- 411.08972 201.5
[M]+ 390.11450 196.5
[M]- 390.11560 196.5
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.