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]+ 271.156676 162.4
[M+Na]+ 293.138618 169.2
[M-H]- 269.142124 170.9
[M+NH4]+ 288.183223 179.2
[M+K]+ 309.112558 161.3
[M+H-H2O]+ 253.146660 157.6
[M+HCOO]- 315.147601 185.8
[M+CH3COO]- 329.163251 197.6
[M+Na-2H]- 291.124066 170.1
[M]+ 270.14885142 163.7
[M]- 270.14994858 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.