CID 25330

Diphenylacetic acid 1-((diethylamino)methyl)propyl ester hydrochloride

Structural Information

Molecular Formula
C22H29NO2
SMILES
CCC(CN(CC)CC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C22H29NO2/c1-4-20(17-23(5-2)6-3)25-22(24)21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,4-6,17H2,1-3H3
InChIKey
MLDAYGZPPRLGLE-UHFFFAOYSA-N
Compound name
1-(diethylamino)butan-2-yl 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

0
Patents

339.21982 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.22710 187.5
[M+Na]+ 362.20904 189.2
[M-H]- 338.21254 193.9
[M+NH4]+ 357.25364 200.4
[M+K]+ 378.18298 186.8
[M+H-H2O]+ 322.21708 178.0
[M+HCOO]- 384.21802 208.2
[M+CH3COO]- 398.23367 219.2
[M+Na-2H]- 360.19449 187.1
[M]+ 339.21927 190.0
[M]- 339.22037 190.0
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

No patent data available for this compound.