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 174.3
[M+Na]+ 396.05758 178.7
[M-H]- 372.06108 168.6
[M+NH4]+ 391.10218 185.0
[M+K]+ 412.03152 173.6
[M+H-H2O]+ 356.06562 162.3
[M+HCOO]- 418.06656 182.0
[M+CH3COO]- 432.08221 218.4
[M+Na-2H]- 394.04303 175.1
[M]+ 373.06781 163.9
[M]- 373.06891 163.9
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.