CID 26427

Isobucaine hydrochloride

Structural Information

Molecular Formula
C15H23NO2
SMILES
CC(C)CNC(C)(C)COC(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H23NO2/c1-12(2)10-16-15(3,4)11-18-14(17)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3
InChIKey
YGSFZBYOMFZJPV-UHFFFAOYSA-N
Compound name
[2-methyl-2-(2-methylpropylamino)propyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

572
Patents

249.17288 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.18016 161.4
[M+Na]+ 272.16210 165.6
[M-H]- 248.16560 164.3
[M+NH4]+ 267.20670 178.2
[M+K]+ 288.13604 164.1
[M+H-H2O]+ 232.17014 154.8
[M+HCOO]- 294.17108 182.1
[M+CH3COO]- 308.18673 198.8
[M+Na-2H]- 270.14755 164.9
[M]+ 249.17233 163.1
[M]- 249.17343 163.1
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

patents stripe