CID 9571144

4-fluorobenzaldehyde, s-ethylisothiosemicarbazone

Structural Information

Molecular Formula
C8H11FN5S
SMILES
CCS/C(=N\N=C\C1=CN=[N+](C=C1)F)/N
InChI
InChI=1S/C8H10FN5S/c1-2-15-8(10)13-11-5-7-3-4-14(9)12-6-7/h3-6,10H,2H2,1H3/p+1
InChIKey
KDKYEQXBTBGNEJ-UHFFFAOYSA-O
Compound name
ethyl N'-[(E)-(1-fluoropyridazin-1-ium-4-yl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.07191 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07919 142.5
[M+Na]+ 251.06113 150.2
[M-H]- 227.06463 144.9
[M+NH4]+ 246.10573 158.6
[M+K]+ 267.03507 141.6
[M+H-H2O]+ 211.06917 135.8
[M+HCOO]- 273.07011 162.9
[M+CH3COO]- 287.08576 190.5
[M+Na-2H]- 249.04658 149.6
[M]+ 228.07136 141.1
[M]- 228.07246 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.