CID 44051

Cis-2-n-benzyloxycyclopropyl-n,n,n-trimethylammonium iodide

Structural Information

Molecular Formula
C13H20NO2
SMILES
CC(C[N+](C)(C)C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H20NO2/c1-11(10-14(2,3)4)16-13(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1
InChIKey
PWKNQUFNEZUAJA-UHFFFAOYSA-N
Compound name
2-benzoyloxypropyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

222.1494 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.15668 150.1
[M+Na]+ 245.13862 155.5
[M-H]- 221.14212 155.0
[M+NH4]+ 240.18322 168.7
[M+K]+ 261.11256 149.6
[M+H-H2O]+ 205.14666 146.7
[M+HCOO]- 267.14760 172.5
[M+CH3COO]- 281.16325 188.4
[M+Na-2H]- 243.12407 157.6
[M]+ 222.14885 151.2
[M]- 222.14995 151.2
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