CID 6446588

1-(3-(o-chlorobenzyl)-2-butenyl)-1-(propoxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C21H31ClNO2
SMILES
CCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C21H31ClNO2/c1-3-15-25-21(24)17-23(12-7-4-8-13-23)14-11-18(2)16-19-9-5-6-10-20(19)22/h5-6,9-11H,3-4,7-8,12-17H2,1-2H3/q+1/b18-11+
InChIKey
RRVXQDOXXJWDEX-WOJGMQOQSA-N
Compound name
propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.20435 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.21163 190.6
[M+Na]+ 387.19357 193.3
[M-H]- 363.19707 193.8
[M+NH4]+ 382.23817 203.9
[M+K]+ 403.16751 182.0
[M+H-H2O]+ 347.20161 185.2
[M+HCOO]- 409.20255 200.7
[M+CH3COO]- 423.21820 206.6
[M+Na-2H]- 385.17902 191.6
[M]+ 364.20380 189.4
[M]- 364.20490 189.4
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

No patent data available for this compound.