CID 15488

Denatonium

Structural Information

Molecular Formula
C21H29N2O
SMILES
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C
InChI
InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
InChIKey
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
Compound name
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

165
References

12564
Patents

325.228 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23528 181.0
[M+Na]+ 348.21722 195.5
[M+NH4]+ 343.26182 190.1
[M+K]+ 364.19116 187.6
[M-H]- 324.22072 188.4
[M+Na-2H]- 346.20267 190.7
[M]+ 325.22745 185.7
[M]- 325.22855 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe