CID 6859156

676485-19-1

Structural Information

Molecular Formula
C16H13FN4OS
SMILES
COC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN4OS/c1-22-14-8-2-11(3-9-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b18-10+
InChIKey
GCECKELRCHZVGS-VCHYOVAHSA-N
Compound name
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0794 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08668 173.4
[M+Na]+ 351.06862 184.6
[M-H]- 327.07212 179.2
[M+NH4]+ 346.11322 185.8
[M+K]+ 367.04256 176.8
[M+H-H2O]+ 311.07666 163.0
[M+HCOO]- 373.07760 191.0
[M+CH3COO]- 387.09325 184.5
[M+Na-2H]- 349.05407 174.2
[M]+ 328.07885 175.1
[M]- 328.07995 175.1
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.