CID 24833123

Niosh/bp7658000

Structural Information

Molecular Formula
C20H26NO2
SMILES
CC[N+](C)(CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H26NO2/c1-4-21(3,5-2)16-19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-15,19H,4-5,16H2,1-3H3/q+1
InChIKey
MONDTHVQNFFVBW-UHFFFAOYSA-N
Compound name
(2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.19635 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.20363 177.7
[M+Na]+ 335.18557 181.0
[M-H]- 311.18907 184.8
[M+NH4]+ 330.23017 191.9
[M+K]+ 351.15951 172.7
[M+H-H2O]+ 295.19361 171.9
[M+HCOO]- 357.19455 199.0
[M+CH3COO]- 371.21020 205.1
[M+Na-2H]- 333.17102 183.8
[M]+ 312.19580 178.5
[M]- 312.19690 178.5
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.