CID 24208897

764711-87-7

Structural Information

Molecular Formula
C21H18N4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H18N4OS/c1-2-26-18-11-6-9-16(13-18)20-23-24-21(27)25(20)22-14-17-10-5-8-15-7-3-4-12-19(15)17/h3-14H,2H2,1H3,(H,24,27)/b22-14+
InChIKey
PQXKEHSBOURJJR-HYARGMPZSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12012 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12740 188.6
[M+Na]+ 397.10934 199.9
[M-H]- 373.11284 196.5
[M+NH4]+ 392.15394 200.0
[M+K]+ 413.08328 190.9
[M+H-H2O]+ 357.11738 178.5
[M+HCOO]- 419.11832 206.7
[M+CH3COO]- 433.13397 199.1
[M+Na-2H]- 395.09479 191.6
[M]+ 374.11957 193.1
[M]- 374.12067 193.1
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.