CID 13967

Carcainium chloride

Structural Information

Molecular Formula
C18H22N3O2
SMILES
C[N+](C)(CC(=O)NC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1
InChIKey
MPOXTHSNJVUPKR-UHFFFAOYSA-O
Compound name
bis(2-anilino-2-oxoethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

85
Patents

312.1712 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17848 173.1
[M+Na]+ 335.16042 185.2
[M+NH4]+ 330.20502 181.0
[M+K]+ 351.13436 179.5
[M-H]- 311.16392 179.6
[M+Na-2H]- 333.14587 182.7
[M]+ 312.17065 176.8
[M]- 312.17175 176.8
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