CID 3051433

3-hydroxy-1-methylpyridinium bromide diethylcarbamate (ester)

Structural Information

Molecular Formula
C11H17N2O2
SMILES
CCN(CC)C(=O)OC1=C[N+](=CC=C1)C
InChI
InChI=1S/C11H17N2O2/c1-4-13(5-2)11(14)15-10-7-6-8-12(3)9-10/h6-9H,4-5H2,1-3H3/q+1
InChIKey
VGRRFGZKIKLSAX-UHFFFAOYSA-N
Compound name
(1-methylpyridin-1-ium-3-yl) N,N-diethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

209.129 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.13628 147.5
[M+Na]+ 232.11822 154.4
[M-H]- 208.12172 151.5
[M+NH4]+ 227.16282 165.4
[M+K]+ 248.09216 148.7
[M+H-H2O]+ 192.12626 142.9
[M+HCOO]- 254.12720 171.1
[M+CH3COO]- 268.14285 185.2
[M+Na-2H]- 230.10367 154.7
[M]+ 209.12845 149.6
[M]- 209.12955 149.6
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

patents stripe