CID 6445834

Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, decyl ester

Structural Information

Molecular Formula
C28H45ClNO2
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C28H45ClNO2/c1-3-4-5-6-7-8-9-15-22-32-28(31)24-30(19-13-10-14-20-30)21-18-25(2)23-26-16-11-12-17-27(26)29/h11-12,16-18H,3-10,13-15,19-24H2,1-2H3/q+1/b25-18+
InChIKey
GDWLFOGXBKFLGH-XIEYBQDHSA-N
Compound name
decyl 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

462.31387 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.32115 222.0
[M+Na]+ 485.30309 221.6
[M-H]- 461.30659 223.6
[M+NH4]+ 480.34769 231.1
[M+K]+ 501.27703 208.7
[M+H-H2O]+ 445.31113 215.1
[M+HCOO]- 507.31207 229.6
[M+CH3COO]- 521.32772 227.1
[M+Na-2H]- 483.28854 219.2
[M]+ 462.31332 223.1
[M]- 462.31442 223.1
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.