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

18
Patents

280.19394 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.201216 169.6
[M+Na]+ 303.183158 173.7
[M-H]- 279.186664 175.1
[M+NH4]+ 298.227763 181.9
[M+K]+ 319.157098 168.5
[M+H-H2O]+ 263.191200 158.7
[M+HCOO]- 325.192141 185.4
[M+CH3COO]- 339.207791 178.9
[M+Na-2H]- 301.168606 171.7
[M]+ 280.19339142 164.4
[M]- 280.19448858 164.4
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.