CID 6445939

1-(4-(o-bromophenyl)-2-butenyl)-1-(butoxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C21H31BrNO2
SMILES
CCCCOC(=O)C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Br
InChI
InChI=1S/C21H31BrNO2/c1-2-3-17-25-21(24)18-23(14-8-4-9-15-23)16-10-7-12-19-11-5-6-13-20(19)22/h5-7,10-11,13H,2-4,8-9,12,14-18H2,1H3/q+1/b10-7+
InChIKey
MUMNXTLLICHQIZ-JXMROGBWSA-N
Compound name
butyl 2-[1-[(E)-4-(2-bromophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1538 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16108 195.9
[M+Na]+ 431.14302 201.4
[M-H]- 407.14652 201.8
[M+NH4]+ 426.18762 210.7
[M+K]+ 447.11696 183.5
[M+H-H2O]+ 391.15106 196.3
[M+HCOO]- 453.15200 209.5
[M+CH3COO]- 467.16765 210.7
[M+Na-2H]- 429.12847 199.3
[M]+ 408.15325 212.5
[M]- 408.15435 212.5
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.