CID 12428

Amydricaine

Structural Information

Molecular Formula
C16H26N2O2
SMILES
CCC(CN(C)C)(CN(C)C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3
InChIKey
VEXNFKCQMGMBBJ-UHFFFAOYSA-N
Compound name
[1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1056
Patents

278.19943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.206706 169.4
[M+Na]+ 301.188648 172.9
[M-H]- 277.192154 174.9
[M+NH4]+ 296.233253 186.0
[M+K]+ 317.162588 173.4
[M+H-H2O]+ 261.196690 161.7
[M+HCOO]- 323.197631 192.8
[M+CH3COO]- 337.213281 212.9
[M+Na-2H]- 299.174096 172.5
[M]+ 278.19888142 173.9
[M]- 278.19997858 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe