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]+ 238.16759 157.1
[M+Na]+ 260.14953 163.1
[M-H]- 236.15303 160.7
[M+NH4]+ 255.19413 173.8
[M+K]+ 276.12347 156.9
[M+H-H2O]+ 220.15757 152.1
[M+HCOO]- 282.15851 180.0
[M+CH3COO]- 296.17416 191.2
[M+Na-2H]- 258.13498 163.2
[M]+ 237.15976 159.9
[M]- 237.16086 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.