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]+ 326.23528 181.2
[M+Na]+ 348.21722 185.5
[M-H]- 324.22072 188.8
[M+NH4]+ 343.26182 195.4
[M+K]+ 364.19116 175.9
[M+H-H2O]+ 308.22526 175.3
[M+HCOO]- 370.22620 204.0
[M+CH3COO]- 384.24185 212.4
[M+Na-2H]- 346.20267 187.1
[M]+ 325.22745 181.8
[M]- 325.22855 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.