CID 6878951

478256-43-8

Structural Information

Molecular Formula
C21H18N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC4=CC=CC=C43)OC
InChI
InChI=1S/C21H18N4OS/c1-14-6-5-8-16(12-14)20-23-24-21(27)25(20)22-13-18-17-9-4-3-7-15(17)10-11-19(18)26-2/h3-13H,1-2H3,(H,24,27)/b22-13+
InChIKey
RRKQQRIRWVIUFT-LPYMAVHISA-N
Compound name
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-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 189.6
[M+Na]+ 397.10934 201.8
[M-H]- 373.11284 197.9
[M+NH4]+ 392.15394 201.3
[M+K]+ 413.08328 192.8
[M+H-H2O]+ 357.11738 179.8
[M+HCOO]- 419.11832 207.7
[M+CH3COO]- 433.13397 200.4
[M+Na-2H]- 395.09479 191.9
[M]+ 374.11957 194.6
[M]- 374.12067 194.6
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.