CID 9571148

4-trifluoromethylbenzaldehyde, s-allyisothiosemicarbazone

Structural Information

Molecular Formula
C10H11F3N5S
SMILES
C=CCS/C(=N\N=C\C1=CN=[N+](C=C1)C(F)(F)F)/N
InChI
InChI=1S/C10H10F3N5S/c1-2-5-19-9(14)17-15-6-8-3-4-18(16-7-8)10(11,12)13/h2-4,6-7,14H,1,5H2/p+1
InChIKey
VTDSSRWNVMUXQI-UHFFFAOYSA-O
Compound name
prop-2-enyl 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

290.06873 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07601 155.7
[M+Na]+ 313.05795 163.2
[M-H]- 289.06145 155.2
[M+NH4]+ 308.10255 169.1
[M+K]+ 329.03189 153.0
[M+H-H2O]+ 273.06599 147.2
[M+HCOO]- 335.06693 172.0
[M+CH3COO]- 349.08258 200.5
[M+Na-2H]- 311.04340 161.6
[M]+ 290.06818 151.3
[M]- 290.06928 151.3
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.