CID 3051437

Ro 1-5419

Structural Information

Molecular Formula
C12H17N2O2
SMILES
C[N+]1=CC=CC(=C1)OC(=O)N2CCCCC2
InChI
InChI=1S/C12H17N2O2/c1-13-7-5-6-11(10-13)16-12(15)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3/q+1
InChIKey
DOFZFRLXQHQBBW-UHFFFAOYSA-N
Compound name
(1-methylpyridin-1-ium-3-yl) piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.129 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.13628 152.0
[M+Na]+ 244.11822 157.2
[M-H]- 220.12172 155.5
[M+NH4]+ 239.16282 166.9
[M+K]+ 260.09216 149.7
[M+H-H2O]+ 204.12626 145.9
[M+HCOO]- 266.12720 169.4
[M+CH3COO]- 280.14285 179.5
[M+Na-2H]- 242.10367 158.6
[M]+ 221.12845 147.5
[M]- 221.12955 147.5
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.