CID 459847

(1-allyl-3-piperidyl)methyl 4-nitrobenzoate

Structural Information

Molecular Formula
C16H20N2O4
SMILES
C=CCN1CCCC(C1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H20N2O4/c1-2-9-17-10-3-4-13(11-17)12-22-16(19)14-5-7-15(8-6-14)18(20)21/h2,5-8,13H,1,3-4,9-12H2
InChIKey
BNUCRYHGGMVYOG-UHFFFAOYSA-N
Compound name
(1-prop-2-enylpiperidin-3-yl)methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1423 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 171.6
[M+Na]+ 327.13152 174.6
[M-H]- 303.13502 175.7
[M+NH4]+ 322.17612 183.6
[M+K]+ 343.10546 167.5
[M+H-H2O]+ 287.13956 167.2
[M+HCOO]- 349.14050 190.5
[M+CH3COO]- 363.15615 197.8
[M+Na-2H]- 325.11697 174.4
[M]+ 304.14175 167.7
[M]- 304.14285 167.7
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.