CID 6879358

497921-66-1

Structural Information

Molecular Formula
C17H14ClFN4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C17H14ClFN4OS/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
CYOYBOBOSLOHNU-KEBDBYFISA-N
Compound name
4-[(E)-(2-chloro-6-fluorophenyl)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

376.0561 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06338 184.5
[M+Na]+ 399.04532 196.5
[M-H]- 375.04882 190.2
[M+NH4]+ 394.08992 196.0
[M+K]+ 415.01926 187.3
[M+H-H2O]+ 359.05336 174.4
[M+HCOO]- 421.05430 196.9
[M+CH3COO]- 435.06995 194.9
[M+Na-2H]- 397.03077 183.5
[M]+ 376.05555 188.9
[M]- 376.05665 188.9
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.