CID 46796

(2-acetoxy-3,5-dimethyl)phenyltrimethylammonium bromide

Structural Information

Molecular Formula
C13H20NO2
SMILES
CC1=CC(=C(C(=C1)[N+](C)(C)C)OC(=O)C)C
InChI
InChI=1S/C13H20NO2/c1-9-7-10(2)13(16-11(3)15)12(8-9)14(4,5)6/h7-8H,1-6H3/q+1
InChIKey
MVFAFFSALKLPMT-UHFFFAOYSA-N
Compound name
(2-acetyloxy-3,5-dimethylphenyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.15668 147.1
[M+Na]+ 245.13862 155.6
[M-H]- 221.14212 153.2
[M+NH4]+ 240.18322 166.8
[M+K]+ 261.11256 149.4
[M+H-H2O]+ 205.14666 144.5
[M+HCOO]- 267.14760 170.6
[M+CH3COO]- 281.16325 191.1
[M+Na-2H]- 243.12407 154.1
[M]+ 222.14885 150.0
[M]- 222.14995 150.0
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.