CID 3053274

Phenol, m-(1,3-dipropyl-3-pyrrolidinyl)-, acetate

Structural Information

Molecular Formula
C18H27NO2
SMILES
CCCC1(CCN(C1)CCC)C2=CC(=CC=C2)OC(=O)C
InChI
InChI=1S/C18H27NO2/c1-4-9-18(10-12-19(14-18)11-5-2)16-7-6-8-17(13-16)21-15(3)20/h6-8,13H,4-5,9-12,14H2,1-3H3
InChIKey
XPCBPSDCEFFHQY-UHFFFAOYSA-N
Compound name
[3-(1,3-dipropylpyrrolidin-3-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.2042 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.21148 171.6
[M+Na]+ 312.19342 177.1
[M-H]- 288.19692 176.3
[M+NH4]+ 307.23802 189.7
[M+K]+ 328.16736 174.0
[M+H-H2O]+ 272.20146 164.1
[M+HCOO]- 334.20240 190.9
[M+CH3COO]- 348.21805 202.4
[M+Na-2H]- 310.17887 171.6
[M]+ 289.20365 173.1
[M]- 289.20475 173.1
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

No patent data available for this compound.