CID 56861

Diphenylacetic acid 4-(1-pyrrolidinyl)-2-butynyl ester hydrochloride

Structural Information

Molecular Formula
C22H23NO2
SMILES
C1CCN(C1)CC#CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H23NO2/c24-22(25-18-10-9-17-23-15-7-8-16-23)21(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-6,11-14,21H,7-8,15-18H2
InChIKey
CZIAQSDIRHJNKR-UHFFFAOYSA-N
Compound name
4-pyrrolidin-1-ylbut-2-ynyl 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.17288 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.18016 185.9
[M+Na]+ 356.16210 191.7
[M-H]- 332.16560 189.4
[M+NH4]+ 351.20670 196.8
[M+K]+ 372.13604 183.1
[M+H-H2O]+ 316.17014 169.7
[M+HCOO]- 378.17108 198.4
[M+CH3COO]- 392.18673 211.7
[M+Na-2H]- 354.14755 183.6
[M]+ 333.17233 177.7
[M]- 333.17343 177.7
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.