CID 45227

63916-64-3

Structural Information

Molecular Formula
C16H22BrNO2
SMILES
CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H22BrNO2/c1-13-5-2-3-10-18(13)11-4-12-20-16(19)14-6-8-15(17)9-7-14/h6-9,13H,2-5,10-12H2,1H3
InChIKey
XTBYBRINUMAOSK-UHFFFAOYSA-N
Compound name
3-(2-methylpiperidin-1-yl)propyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09068 173.7
[M+Na]+ 362.07262 181.1
[M-H]- 338.07612 180.2
[M+NH4]+ 357.11722 189.5
[M+K]+ 378.04656 169.8
[M+H-H2O]+ 322.08066 171.7
[M+HCOO]- 384.08160 189.2
[M+CH3COO]- 398.09725 206.1
[M+Na-2H]- 360.05807 176.1
[M]+ 339.08285 190.7
[M]- 339.08395 190.7
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.