CID 18425

Dimethyl(3-phenylpropyl)((2,6-xylylcarbamoyl)methyl)ammonium bromide

Structural Information

Molecular Formula
C21H29N2O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)CCCC2=CC=CC=C2
InChI
InChI=1S/C21H28N2O/c1-17-10-8-11-18(2)21(17)22-20(24)16-23(3,4)15-9-14-19-12-6-5-7-13-19/h5-8,10-13H,9,14-16H2,1-4H3/p+1
InChIKey
MATMDWHLPPVPFB-UHFFFAOYSA-O
Compound name
[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-(3-phenylpropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.228 Da
Monoisotopic Mass

4.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.