CID 6446590

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

Structural Information

Molecular Formula
C23H35ClNO2
SMILES
CCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C23H35ClNO2/c1-3-4-10-17-27-23(26)19-25(14-8-5-9-15-25)16-13-20(2)18-21-11-6-7-12-22(21)24/h6-7,11-13H,3-5,8-10,14-19H2,1-2H3/q+1/b20-13+
InChIKey
COYFJEUDBUQXPD-DEDYPNTBSA-N
Compound name
pentyl 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

392.23563 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.24291 199.6
[M+Na]+ 415.22485 201.5
[M-H]- 391.22835 202.4
[M+NH4]+ 410.26945 211.8
[M+K]+ 431.19879 189.7
[M+H-H2O]+ 375.23289 193.9
[M+HCOO]- 437.23383 209.1
[M+CH3COO]- 451.24948 212.5
[M+Na-2H]- 413.21030 199.6
[M]+ 392.23508 199.1
[M]- 392.23618 199.1
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.