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
8
Annotation Hits

165
References

14152
Patents

325.228 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.235276 181.2
[M+Na]+ 348.217218 185.5
[M-H]- 324.220724 188.8
[M+NH4]+ 343.261823 195.4
[M+K]+ 364.191158 175.9
[M+H-H2O]+ 308.225260 175.3
[M+HCOO]- 370.226201 204.0
[M+CH3COO]- 384.241851 212.4
[M+Na-2H]- 346.202666 187.1
[M]+ 325.22745142 181.8
[M]- 325.22854858 181.8
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