CID 1250804

N-phenyl-2-{[3-(trifluoromethyl)phenyl]acetyl}hydrazinecarbothioamide

Structural Information

Molecular Formula
C16H14F3N3OS
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)CC2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H14F3N3OS/c17-16(18,19)12-6-4-5-11(9-12)10-14(23)21-22-15(24)20-13-7-2-1-3-8-13/h1-9H,10H2,(H,21,23)(H2,20,22,24)
InChIKey
SBTHNXKGBQHENE-UHFFFAOYSA-N
Compound name
1-phenyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.08096 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08824 176.1
[M+Na]+ 376.07018 181.0
[M-H]- 352.07368 178.2
[M+NH4]+ 371.11478 188.1
[M+K]+ 392.04412 174.9
[M+H-H2O]+ 336.07822 165.1
[M+HCOO]- 398.07916 191.3
[M+CH3COO]- 412.09481 215.0
[M+Na-2H]- 374.05563 178.1
[M]+ 353.08041 170.9
[M]- 353.08151 170.9
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.