CID 52043

Niosh/br1578010

Structural Information

Molecular Formula
C18H22NO2
SMILES
C[N+](C)(C)CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H22NO2/c1-19(2,3)14-17(15-10-6-4-7-11-15)21-18(20)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/q+1
InChIKey
LWPGKTYBMYTEEW-UHFFFAOYSA-N
Compound name
(2-benzoyloxy-2-phenylethyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.16504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.17232 168.1
[M+Na]+ 307.15426 172.3
[M-H]- 283.15776 175.7
[M+NH4]+ 302.19886 183.5
[M+K]+ 323.12820 164.5
[M+H-H2O]+ 267.16230 162.7
[M+HCOO]- 329.16324 190.1
[M+CH3COO]- 343.17889 199.1
[M+Na-2H]- 305.13971 175.3
[M]+ 284.16449 168.3
[M]- 284.16559 168.3
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.