CID 6445935

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

Structural Information

Molecular Formula
C27H43BrNO2
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Br
InChI
InChI=1S/C27H43BrNO2/c1-2-3-4-5-6-7-8-16-23-31-27(30)24-29(20-13-9-14-21-29)22-15-12-18-25-17-10-11-19-26(25)28/h10-12,15,17,19H,2-9,13-14,16,18,20-24H2,1H3/q+1/b15-12+
InChIKey
LSPAMEVBTLPSNS-NTCAYCPXSA-N
Compound name
decyl 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

492.2477 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.25498 222.3
[M+Na]+ 515.23692 225.2
[M-H]- 491.24042 226.9
[M+NH4]+ 510.28152 233.7
[M+K]+ 531.21086 206.0
[M+H-H2O]+ 475.24496 221.4
[M+HCOO]- 537.24590 233.8
[M+CH3COO]- 551.26155 227.1
[M+Na-2H]- 513.22237 222.5
[M]+ 492.24715 240.7
[M]- 492.24825 240.7
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.