CID 9571142

4-fluorobenzaldehyde, s-methylisothiosemicarbazone

Structural Information

Molecular Formula
C7H9FN5S
SMILES
CS/C(=N\N=C\C1=CN=[N+](C=C1)F)/N
InChI
InChI=1S/C7H8FN5S/c1-14-7(9)12-10-4-6-2-3-13(8)11-5-6/h2-5,9H,1H3/p+1
InChIKey
IZXOTTAWVQNPHO-UHFFFAOYSA-O
Compound name
methyl N'-[(E)-(1-fluoropyridazin-1-ium-4-yl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

214.05627 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.06355 138.1
[M+Na]+ 237.04549 146.3
[M-H]- 213.04899 140.7
[M+NH4]+ 232.09009 154.7
[M+K]+ 253.01943 137.8
[M+H-H2O]+ 197.05353 131.6
[M+HCOO]- 259.05447 158.8
[M+CH3COO]- 273.07012 187.4
[M+Na-2H]- 235.03094 145.6
[M]+ 214.05572 136.3
[M]- 214.05682 136.3
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.