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]+ 290.17508 169.9
[M+Na]+ 312.15702 174.6
[M-H]- 288.16052 174.4
[M+NH4]+ 307.20162 185.5
[M+K]+ 328.13096 172.0
[M+H-H2O]+ 272.16506 161.9
[M+HCOO]- 334.16600 188.8
[M+CH3COO]- 348.18165 202.6
[M+Na-2H]- 310.14247 168.1
[M]+ 289.16725 170.9
[M]- 289.16835 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.