CID 161449

Methylycaconitine

Structural Information

Molecular Formula
C19H24N2
SMILES
CC1=CC=CC=C1C(C2=CC=CC=C2)N3CCN(CC3)C
InChI
InChI=1S/C19H24N2/c1-16-8-6-7-11-18(16)19(17-9-4-3-5-10-17)21-14-12-20(2)13-15-21/h3-11,19H,12-15H2,1-2H3
InChIKey
OFSQSKVGCCRFLA-UHFFFAOYSA-N
Compound name
1-methyl-4-[(2-methylphenyl)-phenylmethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

280.19394 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.20122 170.5
[M+Na]+ 303.18316 185.6
[M+NH4]+ 298.22776 179.6
[M+K]+ 319.15710 176.5
[M-H]- 279.18666 177.0
[M+Na-2H]- 301.16861 180.7
[M]+ 280.19339 174.6
[M]- 280.19449 174.6
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.