CID 3054201

70939-61-6

Structural Information

Molecular Formula
C22H35N2O3
SMILES
CCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)CC=C
InChI
InChI=1S/C22H34N2O3/c1-3-5-11-18-26-21-13-8-7-12-20(21)23-22(25)27-19-17-24(14-4-2)15-9-6-10-16-24/h4,7-8,12-13H,2-3,5-6,9-11,14-19H2,1H3/p+1
InChIKey
CFODEXODZMFWKL-UHFFFAOYSA-O
Compound name
2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.26477 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.27205 195.4
[M+Na]+ 398.25399 196.3
[M-H]- 374.25749 198.5
[M+NH4]+ 393.29859 207.0
[M+K]+ 414.22793 186.5
[M+H-H2O]+ 358.26203 188.5
[M+HCOO]- 420.26297 211.9
[M+CH3COO]- 434.27862 212.0
[M+Na-2H]- 396.23944 198.4
[M]+ 375.26422 193.7
[M]- 375.26532 193.7
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.