CID 9571147

4-fluorobenzaldehyde, s-allyisothiosemicarbazone

Structural Information

Molecular Formula
C9H11FN5S
SMILES
C=CCS/C(=N\N=C\C1=CN=[N+](C=C1)F)/N
InChI
InChI=1S/C9H10FN5S/c1-2-5-16-9(11)14-12-6-8-3-4-15(10)13-7-8/h2-4,6-7,11H,1,5H2/p+1
InChIKey
CIZJCGNGSXLMGI-UHFFFAOYSA-O
Compound name
prop-2-enyl N'-[(E)-(1-fluoropyridazin-1-ium-4-yl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.07191 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07919 146.3
[M+Na]+ 263.06113 153.8
[M-H]- 239.06463 148.5
[M+NH4]+ 258.10573 161.8
[M+K]+ 279.03507 144.3
[M+H-H2O]+ 223.06917 139.4
[M+HCOO]- 285.07011 166.5
[M+CH3COO]- 299.08576 192.5
[M+Na-2H]- 261.04658 152.9
[M]+ 240.07136 144.5
[M]- 240.07246 144.5
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.