CID 3050069

65647-19-0

Structural Information

Molecular Formula
C21H28N3O
SMILES
CC(C[N+](C)(C)C)N1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C21H28N3O/c1-17(16-24(2,3)4)22-14-15-23(18-10-6-5-7-11-18)20-13-9-8-12-19(20)21(22)25/h5-13,17H,14-16H2,1-4H3/q+1
InChIKey
AMVWYLNIDPLEEA-UHFFFAOYSA-N
Compound name
trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.22324 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.23052 182.8
[M+Na]+ 361.21246 187.2
[M-H]- 337.21596 189.7
[M+NH4]+ 356.25706 194.3
[M+K]+ 377.18640 182.1
[M+H-H2O]+ 321.22050 176.1
[M+HCOO]- 383.22144 198.5
[M+CH3COO]- 397.23709 212.8
[M+Na-2H]- 359.19791 188.7
[M]+ 338.22269 178.5
[M]- 338.22379 178.5
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.