CID 5349717

2-(trifluoromethyl)benzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C15H12F3N3S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C15H12F3N3S/c16-15(17,18)13-9-5-4-6-11(13)10-19-21-14(22)20-12-7-2-1-3-8-12/h1-10H,(H2,20,21,22)/b19-10+
InChIKey
GGQAXIOEGPSWID-VXLYETTFSA-N
Compound name
1-phenyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0704 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.07768 168.4
[M+Na]+ 346.05962 174.8
[M-H]- 322.06312 172.1
[M+NH4]+ 341.10422 182.6
[M+K]+ 362.03356 168.5
[M+H-H2O]+ 306.06766 157.4
[M+HCOO]- 368.06860 186.3
[M+CH3COO]- 382.08425 212.1
[M+Na-2H]- 344.04507 172.1
[M]+ 323.06985 164.0
[M]- 323.07095 164.0
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.