CID 44912

3-(m-toluoyloxy)phenyltrimethylammonium bromide

Structural Information

Molecular Formula
C17H20NO2
SMILES
CC1=CC(=CC=C1)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C
InChI
InChI=1S/C17H20NO2/c1-13-7-5-8-14(11-13)17(19)20-16-10-6-9-15(12-16)18(2,3)4/h5-12H,1-4H3/q+1
InChIKey
PEZMZQMSUYCUNQ-UHFFFAOYSA-N
Compound name
trimethyl-[3-(3-methylbenzoyl)oxyphenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.1494 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.15668 162.4
[M+Na]+ 293.13862 169.2
[M-H]- 269.14212 170.9
[M+NH4]+ 288.18322 179.2
[M+K]+ 309.11256 161.3
[M+H-H2O]+ 253.14666 157.6
[M+HCOO]- 315.14760 185.8
[M+CH3COO]- 329.16325 197.6
[M+Na-2H]- 291.12407 170.1
[M]+ 270.14885 163.7
[M]- 270.14995 163.7
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.