CID 135651129

613249-71-1

Structural Information

Molecular Formula
C21H18N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC4=CC=CC=C43)O
InChI
InChI=1S/C21H18N4O2S/c1-2-27-16-8-5-7-15(12-16)20-23-24-21(28)25(20)22-13-18-17-9-4-3-6-14(17)10-11-19(18)26/h3-13,26H,2H2,1H3,(H,24,28)/b22-13+
InChIKey
JUXDGADARMMZHR-LPYMAVHISA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-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 192.0
[M+Na]+ 413.10427 203.3
[M-H]- 389.10777 198.9
[M+NH4]+ 408.14887 202.2
[M+K]+ 429.07821 194.3
[M+H-H2O]+ 373.11231 182.4
[M+HCOO]- 435.11325 208.7
[M+CH3COO]- 449.12890 201.9
[M+Na-2H]- 411.08972 194.2
[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.