CID 6446584

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

Structural Information

Molecular Formula
C19H27ClNO2
SMILES
C/C(=C\C[N+]1(CCCCC1)CC(=O)OC)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C19H27ClNO2/c1-16(14-17-8-4-5-9-18(17)20)10-13-21(15-19(22)23-2)11-6-3-7-12-21/h4-5,8-10H,3,6-7,11-15H2,1-2H3/q+1/b16-10+
InChIKey
VLDCSXPTZWKPSN-MHWRWJLKSA-N
Compound name
methyl 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

336.17303 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.18031 181.4
[M+Na]+ 359.16225 185.0
[M-H]- 335.16575 185.1
[M+NH4]+ 354.20685 195.9
[M+K]+ 375.13619 174.2
[M+H-H2O]+ 319.17029 176.5
[M+HCOO]- 381.17123 192.2
[M+CH3COO]- 395.18688 200.7
[M+Na-2H]- 357.14770 183.5
[M]+ 336.17248 179.5
[M]- 336.17358 179.5
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.