CID 3052613

1-(2-(acetyloxy)ethyl)-4-(1,1-dimethylethyl)pyridinium bromide

Structural Information

Molecular Formula
C13H20NO2
SMILES
CC(=O)OCC[N+]1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C13H20NO2/c1-11(15)16-10-9-14-7-5-12(6-8-14)13(2,3)4/h5-8H,9-10H2,1-4H3/q+1
InChIKey
FERZTQLRAYQYTJ-UHFFFAOYSA-N
Compound name
2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.1494 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.15668 152.8
[M+Na]+ 245.13862 160.1
[M-H]- 221.14212 155.5
[M+NH4]+ 240.18322 170.1
[M+K]+ 261.11256 153.1
[M+H-H2O]+ 205.14666 149.2
[M+HCOO]- 267.14760 172.7
[M+CH3COO]- 281.16325 183.2
[M+Na-2H]- 243.12407 160.3
[M]+ 222.14885 154.8
[M]- 222.14995 154.8
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.