CID 9571150

4-fluorobenzaldehyde, s-butylisothiosemicarbazone

Structural Information

Molecular Formula
C10H15FN5S
SMILES
CCCCS/C(=N\N=C\C1=CN=[N+](C=C1)F)/N
InChI
InChI=1S/C10H14FN5S/c1-2-3-6-17-10(12)15-13-7-9-4-5-16(11)14-8-9/h4-5,7-8,12H,2-3,6H2,1H3/p+1
InChIKey
XBFRQPBRZZMIRT-UHFFFAOYSA-O
Compound name
butyl N'-[(E)-(1-fluoropyridazin-1-ium-4-yl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.1032 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11048 151.4
[M+Na]+ 279.09242 158.2
[M-H]- 255.09592 153.3
[M+NH4]+ 274.13702 166.3
[M+K]+ 295.06636 149.0
[M+H-H2O]+ 239.10046 144.2
[M+HCOO]- 301.10140 171.1
[M+CH3COO]- 315.11705 196.5
[M+Na-2H]- 277.07787 157.5
[M]+ 256.10265 150.6
[M]- 256.10375 150.6
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.