CID 45054479

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

Structural Information

Molecular Formula
C15H11ClF3N3S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl)C(F)(F)F
InChI
InChI=1S/C15H11ClF3N3S/c16-11-5-3-6-12(8-11)21-14(23)22-20-9-10-4-1-2-7-13(10)15(17,18)19/h1-9H,(H2,21,22,23)/b20-9+
InChIKey
SBDHTGOQLHEDAG-AWQFTUOYSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.03143 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.03871 175.3
[M+Na]+ 380.02065 183.1
[M-H]- 356.02415 179.2
[M+NH4]+ 375.06525 189.3
[M+K]+ 395.99459 175.3
[M+H-H2O]+ 340.02869 165.3
[M+HCOO]- 402.02963 188.6
[M+CH3COO]- 416.04528 216.9
[M+Na-2H]- 378.00610 177.8
[M]+ 357.03088 173.7
[M]- 357.03198 173.7
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.