CID 5935587

2-chloro-6-fluorobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C17H15ClFN5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C17H15ClFN5OS/c1-2-25-12-8-6-11(7-9-12)16-21-22-17(26)24(16)23-20-10-13-14(18)4-3-5-15(13)19/h3-10,23H,2H2,1H3,(H,22,26)/b20-10+
InChIKey
XKPMYVNGYBSUQR-KEBDBYFISA-N
Compound name
4-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.067 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07428 187.2
[M+Na]+ 414.05622 200.7
[M+NH4]+ 409.10082 193.1
[M+K]+ 430.03016 192.3
[M-H]- 390.05972 190.9
[M+Na-2H]- 412.04167 194.9
[M]+ 391.06645 190.6
[M]- 391.06755 190.6
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.