CID 46755

3-(p-chlorobenzoyloxy)phenyltrimethylammonium bromide

Structural Information

Molecular Formula
C16H17ClNO2
SMILES
C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H17ClNO2/c1-18(2,3)14-5-4-6-15(11-14)20-16(19)12-7-9-13(17)10-8-12/h4-11H,1-3H3/q+1
InChIKey
NPKBUTRHUOTFPA-UHFFFAOYSA-N
Compound name
[3-(4-chlorobenzoyl)oxyphenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10208 164.9
[M+Na]+ 313.08402 172.8
[M-H]- 289.08752 173.2
[M+NH4]+ 308.12862 181.7
[M+K]+ 329.05796 163.3
[M+H-H2O]+ 273.09206 160.9
[M+HCOO]- 335.09300 184.0
[M+CH3COO]- 349.10865 198.3
[M+Na-2H]- 311.06947 172.5
[M]+ 290.09425 168.1
[M]- 290.09535 168.1
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.