CID 3052960

3-dimethylcarbamoyloxy-1-pentylpyridinium bromide

Structural Information

Molecular Formula
C13H21N2O2
SMILES
CCCCC[N+]1=CC=CC(=C1)OC(=O)N(C)C
InChI
InChI=1S/C13H21N2O2/c1-4-5-6-9-15-10-7-8-12(11-15)17-13(16)14(2)3/h7-8,10-11H,4-6,9H2,1-3H3/q+1
InChIKey
NSQHUROBFFRICG-UHFFFAOYSA-N
Compound name
(1-pentylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.16031 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.167586 157.1
[M+Na]+ 260.149528 163.1
[M-H]- 236.153034 160.7
[M+NH4]+ 255.194133 173.8
[M+K]+ 276.123468 156.9
[M+H-H2O]+ 220.157570 152.1
[M+HCOO]- 282.158511 180.0
[M+CH3COO]- 296.174161 191.2
[M+Na-2H]- 258.134976 163.2
[M]+ 237.15976142 159.9
[M]- 237.16085858 159.9
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.