CID 3051425

Ro 1-5516

Structural Information

Molecular Formula
C14H24N3O2
SMILES
CCN(CC)CC[N+]1=CC=CC(=C1)OC(=O)N(C)C
InChI
InChI=1S/C14H24N3O2/c1-5-16(6-2)10-11-17-9-7-8-13(12-17)19-14(18)15(3)4/h7-9,12H,5-6,10-11H2,1-4H3/q+1
InChIKey
ZALCWHMMUHRQBO-UHFFFAOYSA-N
Compound name
[1-[2-(diethylamino)ethyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.18686 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.194136 165.1
[M+Na]+ 289.176078 169.8
[M-H]- 265.179584 169.9
[M+NH4]+ 284.220683 180.9
[M+K]+ 305.150018 164.8
[M+H-H2O]+ 249.184120 159.2
[M+HCOO]- 311.185061 189.1
[M+CH3COO]- 325.200711 202.5
[M+Na-2H]- 287.161526 170.3
[M]+ 266.18631142 168.7
[M]- 266.18740858 168.7
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.