CID 9571153

4-fluorobenzaldehyde, s-benzylisothiosemicarbazone

Structural Information

Molecular Formula
C13H13FN5S
SMILES
C1=CC=C(C=C1)CS/C(=N\N=C\C2=CN=[N+](C=C2)F)/N
InChI
InChI=1S/C13H12FN5S/c14-19-7-6-12(9-17-19)8-16-18-13(15)20-10-11-4-2-1-3-5-11/h1-9,15H,10H2/p+1
InChIKey
WHNVGEOSLWLYBF-UHFFFAOYSA-O
Compound name
benzyl N'-[(E)-(1-fluoropyridazin-1-ium-4-yl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.08755 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09483 160.2
[M+Na]+ 313.07677 167.1
[M-H]- 289.08027 165.2
[M+NH4]+ 308.12137 173.2
[M+K]+ 329.05071 156.3
[M+H-H2O]+ 273.08481 152.0
[M+HCOO]- 335.08575 180.5
[M+CH3COO]- 349.10140 201.2
[M+Na-2H]- 311.06222 167.7
[M]+ 290.08700 158.2
[M]- 290.08810 158.2
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.