CID 9571151

4-trifluoromethylbenzaldehyde, s-butylisothiosemicarbazone

Structural Information

Molecular Formula
C11H15F3N5S
SMILES
CCCCS/C(=N\N=C\C1=CN=[N+](C=C1)C(F)(F)F)/N
InChI
InChI=1S/C11H14F3N5S/c1-2-3-6-20-10(15)18-16-7-9-4-5-19(17-8-9)11(12,13)14/h4-5,7-8,15H,2-3,6H2,1H3/p+1
InChIKey
FODXENOOSGENIO-UHFFFAOYSA-O
Compound name
butyl N'-[(E)-[1-(trifluoromethyl)pyridazin-1-ium-4-yl]methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.10004 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10732 160.8
[M+Na]+ 329.08926 167.6
[M-H]- 305.09276 160.1
[M+NH4]+ 324.13386 173.6
[M+K]+ 345.06320 157.8
[M+H-H2O]+ 289.09730 152.0
[M+HCOO]- 351.09824 176.6
[M+CH3COO]- 365.11389 204.5
[M+Na-2H]- 327.07471 166.3
[M]+ 306.09949 157.5
[M]- 306.10059 157.5
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.