CID 6446606

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

Structural Information

Molecular Formula
C22H33ClNO2
SMILES
CCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C22H33ClNO2/c1-3-4-16-26-22(25)18-24(13-8-5-9-14-24)15-12-19(2)17-20-10-6-7-11-21(20)23/h6-7,10-12H,3-5,8-9,13-18H2,1-2H3/q+1/b19-12+
InChIKey
IMTPVGMVIJWXBP-XDHOZWIPSA-N
Compound name
butyl 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

378.21997 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22725 195.1
[M+Na]+ 401.20919 197.4
[M-H]- 377.21269 198.1
[M+NH4]+ 396.25379 207.8
[M+K]+ 417.18313 185.9
[M+H-H2O]+ 361.21723 189.6
[M+HCOO]- 423.21817 204.9
[M+CH3COO]- 437.23382 209.5
[M+Na-2H]- 399.19464 195.6
[M]+ 378.21942 194.2
[M]- 378.22052 194.2
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.