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 187.8
[M+Na]+ 414.05622 198.8
[M-H]- 390.05972 193.5
[M+NH4]+ 409.10082 198.3
[M+K]+ 430.03016 189.6
[M+H-H2O]+ 374.06426 177.4
[M+HCOO]- 436.06520 201.2
[M+CH3COO]- 450.08085 197.6
[M+Na-2H]- 412.04167 187.8
[M]+ 391.06645 191.6
[M]- 391.06755 191.6
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.