CID 3048050

Nu-1200

Structural Information

Molecular Formula
C19H30NO2
SMILES
CCC(=O)OC1=CC=C(C=C1)CCCC[N+]2(CCCCC2)C
InChI
InChI=1S/C19H30NO2/c1-3-19(21)22-18-12-10-17(11-13-18)9-5-8-16-20(2)14-6-4-7-15-20/h10-13H,3-9,14-16H2,1-2H3/q+1
InChIKey
FSKDUFWFXSWTEW-UHFFFAOYSA-N
Compound name
[4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.22766 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.23494 177.5
[M+Na]+ 327.21688 180.4
[M-H]- 303.22038 181.3
[M+NH4]+ 322.26148 192.5
[M+K]+ 343.19082 171.4
[M+H-H2O]+ 287.22492 171.6
[M+HCOO]- 349.22586 193.6
[M+CH3COO]- 363.24151 197.9
[M+Na-2H]- 325.20233 181.1
[M]+ 304.22711 174.8
[M]- 304.22821 174.8
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.