CID 135630424

573698-06-3

Structural Information

Molecular Formula
C16H13FN4O2S
SMILES
COC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F)O
InChI
InChI=1S/C16H13FN4O2S/c1-23-14-8-10(6-7-13(14)22)9-18-21-15(19-20-16(21)24)11-4-2-3-5-12(11)17/h2-9,22H,1H3,(H,20,24)/b18-9+
InChIKey
DJJBFEUMOYQKQZ-GIJQJNRQSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0743 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08158 176.9
[M+Na]+ 367.06352 188.2
[M-H]- 343.06702 181.8
[M+NH4]+ 362.10812 188.1
[M+K]+ 383.03746 180.3
[M+H-H2O]+ 327.07156 167.0
[M+HCOO]- 389.07250 193.2
[M+CH3COO]- 403.08815 187.5
[M+Na-2H]- 365.04897 176.9
[M]+ 344.07375 178.7
[M]- 344.07485 178.7
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.