CID 5937358

3-fluorobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C17H16FN5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C\C3=CC(=CC=C3)F
InChI
InChI=1S/C17H16FN5OS/c1-2-24-15-8-6-13(7-9-15)16-20-21-17(25)23(16)22-19-11-12-4-3-5-14(18)10-12/h3-11,22H,2H2,1H3,(H,21,25)/b19-11-
InChIKey
IXVFVDPDZHOAOI-ODLFYWEKSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.10596 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11324 180.2
[M+Na]+ 380.09518 190.0
[M-H]- 356.09868 185.8
[M+NH4]+ 375.13978 191.0
[M+K]+ 396.06912 181.9
[M+H-H2O]+ 340.10322 169.3
[M+HCOO]- 402.10416 198.5
[M+CH3COO]- 416.11981 190.3
[M+Na-2H]- 378.08063 181.6
[M]+ 357.10541 181.6
[M]- 357.10651 181.6
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.