CID 9579097

(1e)-1-(2-pyridinyl)ethanone n-[4-(trifluoromethyl)phenyl]thiosemicarbazone

Structural Information

Molecular Formula
C15H13F3N4S
SMILES
C/C(=N\NC(=S)NC1=CC=C(C=C1)C(F)(F)F)/C2=CC=CC=N2
InChI
InChI=1S/C15H13F3N4S/c1-10(13-4-2-3-9-19-13)21-22-14(23)20-12-7-5-11(6-8-12)15(16,17)18/h2-9H,1H3,(H2,20,22,23)/b21-10+
InChIKey
YUMVSTIKPXQQGO-UFFVCSGVSA-N
Compound name
1-[(E)-1-pyridin-2-ylethylideneamino]-3-[4-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.0813 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08858 172.7
[M+Na]+ 361.07052 178.7
[M-H]- 337.07402 175.1
[M+NH4]+ 356.11512 184.8
[M+K]+ 377.04446 172.8
[M+H-H2O]+ 321.07856 161.0
[M+HCOO]- 383.07950 188.3
[M+CH3COO]- 397.09515 215.6
[M+Na-2H]- 359.05597 175.6
[M]+ 338.08075 168.2
[M]- 338.08185 168.2
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.