CID 3034015

Ticarbodine

Structural Information

Molecular Formula

C₁₅H₁₉F₃N₂S

SMILES

CC1CCCC(N1C(=S)NC2=CC=CC(=C2)C(F)(F)F)C

InChI

InChI=1S/C15H19F3N2S/c1-10-5-3-6-11(2)20(10)14(21)19-13-8-4-7-12(9-13)15(16,17)18/h4,7-11H,3,5-6H2,1-2H3,(H,19,21)

InChIKey

YTNJAWMNFLIDLW-UHFFFAOYSA-N

Compound name

2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 229
Patents: 316.1221 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.129376	170.1
[M+Na]+	339.111318	176.0
[M-H]-	315.114824	170.8
[M+NH4]+	334.155923	183.7
[M+K]+	355.085258	170.4
[M+H-H2O]+	299.119360	159.9
[M+HCOO]-	361.120301	178.8
[M+CH3COO]-	375.135951	207.2
[M+Na-2H]-	337.096766	168.1
[M]+	316.12155142	163.1
[M]-	316.12264858	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe