CID 45054462

2-(trifluoromethyl)benzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H14F3N3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C16H14F3N3S/c1-11-5-4-7-13(9-11)21-15(23)22-20-10-12-6-2-3-8-14(12)16(17,18)19/h2-10H,1H3,(H2,21,22,23)/b20-10+
InChIKey
ASXYTGSSSXFYND-KEBDBYFISA-N
Compound name
1-(3-methylphenyl)-3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.08606 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09334 173.4
[M+Na]+ 360.07528 180.2
[M-H]- 336.07878 177.2
[M+NH4]+ 355.11988 187.3
[M+K]+ 376.04922 173.7
[M+H-H2O]+ 320.08332 162.3
[M+HCOO]- 382.08426 190.9
[M+CH3COO]- 396.09991 216.3
[M+Na-2H]- 358.06073 175.9
[M]+ 337.08551 169.7
[M]- 337.08661 169.7
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.