CID 54336

79010-27-8

Structural Information

Molecular Formula
C14H18BrNO2
SMILES
CC(=O)C1=C(C=CC(=C1)Br)OCCN2CCCC2
InChI
InChI=1S/C14H18BrNO2/c1-11(17)13-10-12(15)4-5-14(13)18-9-8-16-6-2-3-7-16/h4-5,10H,2-3,6-9H2,1H3
InChIKey
YEXVGGMQLNFKAH-UHFFFAOYSA-N
Compound name
1-[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0521 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05938 166.9
[M+Na]+ 334.04132 176.3
[M-H]- 310.04482 174.3
[M+NH4]+ 329.08592 185.7
[M+K]+ 350.01526 165.4
[M+H-H2O]+ 294.04936 165.7
[M+HCOO]- 356.05030 185.2
[M+CH3COO]- 370.06595 200.7
[M+Na-2H]- 332.02677 168.8
[M]+ 311.05155 185.4
[M]- 311.05265 185.4
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

patents stripe