CID 3050743

Benzilic acid, 3-(diethylamino)-2,2-dimethylpropyl ester, hydrochloride

Structural Information

Molecular Formula
C23H31NO3
SMILES
CCN(CC)CC(C)(C)COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C23H31NO3/c1-5-24(6-2)17-22(3,4)18-27-21(25)23(26,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,26H,5-6,17-18H2,1-4H3
InChIKey
NCBPHYYMNBUNTA-UHFFFAOYSA-N
Compound name
[3-(diethylamino)-2,2-dimethylpropyl] 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.2304 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.237676 192.6
[M+Na]+ 392.219618 194.7
[M-H]- 368.223124 197.9
[M+NH4]+ 387.264223 203.9
[M+K]+ 408.193558 192.1
[M+H-H2O]+ 352.227660 184.1
[M+HCOO]- 414.228601 210.5
[M+CH3COO]- 428.244251 220.9
[M+Na-2H]- 390.205066 195.8
[M]+ 369.22985142 195.4
[M]- 369.23094858 195.4
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.