CID 5383537

1,1,1-trifluoro-2-hydroxy-5-phenyl-2-(trifluoromethyl)-4-pentanone, thiosemicarbazone

Structural Information

Molecular Formula
C13H13F6N3OS
SMILES
C1=CC=C(C=C1)C/C(=N\NC(=S)N)/CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H13F6N3OS/c14-12(15,16)11(23,13(17,18)19)7-9(21-22-10(20)24)6-8-4-2-1-3-5-8/h1-5,23H,6-7H2,(H3,20,22,24)/b21-9+
InChIKey
PCFADYHVEIBUEZ-ZVBGSRNCSA-N
Compound name
[(E)-[5,5,5-trifluoro-4-hydroxy-1-phenyl-4-(trifluoromethyl)pentan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.06836 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07564 179.2
[M+Na]+ 396.05758 179.9
[M+NH4]+ 391.10218 179.7
[M+K]+ 412.03152 176.8
[M-H]- 372.06108 172.1
[M+Na-2H]- 394.04303 178.5
[M]+ 373.06781 176.9
[M]- 373.06891 176.9
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.