CID 6445937

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

Structural Information

Molecular Formula
C18H25BrNO2
SMILES
COC(=O)C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Br
InChI
InChI=1S/C18H25BrNO2/c1-22-18(21)15-20(12-6-2-7-13-20)14-8-5-10-16-9-3-4-11-17(16)19/h3-5,8-9,11H,2,6-7,10,12-15H2,1H3/q+1/b8-5+
InChIKey
DVDDHOVOABSVHJ-VMPITWQZSA-N
Compound name
methyl 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

366.10687 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11415 182.4
[M+Na]+ 389.09609 189.2
[M-H]- 365.09959 188.9
[M+NH4]+ 384.14069 198.9
[M+K]+ 405.07003 172.0
[M+H-H2O]+ 349.10413 183.4
[M+HCOO]- 411.10507 197.1
[M+CH3COO]- 425.12072 202.4
[M+Na-2H]- 387.08154 187.5
[M]+ 366.10632 198.2
[M]- 366.10742 198.2
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.