CID 6879270

4-((2,6-dichlorobenzylidene)amino)-5-(3-ethoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H14Cl2N4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H14Cl2N4OS/c1-2-24-12-6-3-5-11(9-12)16-21-22-17(25)23(16)20-10-13-14(18)7-4-8-15(13)19/h3-10H,2H2,1H3,(H,22,25)/b20-10+
InChIKey
YTVAFFSOCOEKMK-KEBDBYFISA-N
Compound name
4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.02655 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03383 188.5
[M+Na]+ 415.01577 200.5
[M-H]- 391.01927 194.8
[M+NH4]+ 410.06037 199.9
[M+K]+ 430.98971 191.2
[M+H-H2O]+ 375.02381 179.6
[M+HCOO]- 437.02475 196.7
[M+CH3COO]- 451.04040 198.6
[M+Na-2H]- 413.00122 187.2
[M]+ 392.02600 194.7
[M]- 392.02710 194.7
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.