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]+ 370.23768 192.6
[M+Na]+ 392.21962 194.7
[M-H]- 368.22312 197.9
[M+NH4]+ 387.26422 203.9
[M+K]+ 408.19356 192.1
[M+H-H2O]+ 352.22766 184.1
[M+HCOO]- 414.22860 210.5
[M+CH3COO]- 428.24425 220.9
[M+Na-2H]- 390.20507 195.8
[M]+ 369.22985 195.4
[M]- 369.23095 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.