CID 9571145

4-trifluoromethylbenzaldehyde, s-ethylisothosemicarbazone

Structural Information

Molecular Formula
C9H11F3N5S
SMILES
CCS/C(=N\N=C\C1=CN=[N+](C=C1)C(F)(F)F)/N
InChI
InChI=1S/C9H10F3N5S/c1-2-18-8(13)16-14-5-7-3-4-17(15-6-7)9(10,11)12/h3-6,13H,2H2,1H3/p+1
InChIKey
LNEAKWQLGCVPMI-UHFFFAOYSA-O
Compound name
ethyl 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

278.06873 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07601 151.9
[M+Na]+ 301.05795 159.6
[M-H]- 277.06145 151.6
[M+NH4]+ 296.10255 165.9
[M+K]+ 317.03189 150.2
[M+H-H2O]+ 261.06599 143.6
[M+HCOO]- 323.06693 168.3
[M+CH3COO]- 337.08258 198.5
[M+Na-2H]- 299.04340 158.4
[M]+ 278.06818 147.9
[M]- 278.06928 147.9
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.