CID 5937358

624725-29-7

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.113236	180.2
[M+Na]+	380.095178	190.0
[M-H]-	356.098684	185.8
[M+NH4]+	375.139783	191.0
[M+K]+	396.069118	181.9
[M+H-H2O]+	340.103220	169.3
[M+HCOO]-	402.104161	198.5
[M+CH3COO]-	416.119811	190.3
[M+Na-2H]-	378.080626	181.6
[M]+	357.10541142	181.6
[M]-	357.10650858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.