CID 193634

2-toluoyl choline

Structural Information

Molecular Formula
C13H20NO2
SMILES
CC1=CC=CC=C1C(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C13H20NO2/c1-11-7-5-6-8-12(11)13(15)16-10-9-14(2,3)4/h5-8H,9-10H2,1-4H3/q+1
InChIKey
QRGXZRRQGHYDFL-UHFFFAOYSA-N
Compound name
trimethyl-[2-(2-methylbenzoyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

69
Patents

222.1494 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.15668 149.6
[M+Na]+ 245.13862 156.2
[M-H]- 221.14212 154.9
[M+NH4]+ 240.18322 168.6
[M+K]+ 261.11256 149.8
[M+H-H2O]+ 205.14666 146.4
[M+HCOO]- 267.14760 173.0
[M+CH3COO]- 281.16325 188.8
[M+Na-2H]- 243.12407 157.7
[M]+ 222.14885 151.7
[M]- 222.14995 151.7
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

patents stripe