CID 3061350

Brn 4498648

Structural Information

Molecular Formula
C17H23NO3
SMILES
CCC(=O)C1=CC(=C(C=C1)OCCN2CCCC2)C(=O)C
InChI
InChI=1S/C17H23NO3/c1-3-16(20)14-6-7-17(15(12-14)13(2)19)21-11-10-18-8-4-5-9-18/h6-7,12H,3-5,8-11H2,1-2H3
InChIKey
AJNJAYOMLWKNFC-UHFFFAOYSA-N
Compound name
1-[3-acetyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1678 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.175076 169.9
[M+Na]+ 312.157018 174.6
[M-H]- 288.160524 174.4
[M+NH4]+ 307.201623 185.5
[M+K]+ 328.130958 172.0
[M+H-H2O]+ 272.165060 161.9
[M+HCOO]- 334.166001 188.8
[M+CH3COO]- 348.181651 202.6
[M+Na-2H]- 310.142466 168.1
[M]+ 289.16725142 170.9
[M]- 289.16834858 170.9
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.