CID 3050067

65647-18-9

Structural Information

Molecular Formula
C21H28N3O
SMILES
C[N+](C)(C)CCCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C21H28N3O/c1-24(2,3)17-9-14-22-15-16-23(18-10-5-4-6-11-18)20-13-8-7-12-19(20)21(22)25/h4-8,10-13H,9,14-17H2,1-3H3/q+1
InChIKey
BSQWEELXDMKYCE-UHFFFAOYSA-N
Compound name
trimethyl-[3-(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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.23052 184.4
[M+Na]+ 361.21246 189.0
[M-H]- 337.21596 191.0
[M+NH4]+ 356.25706 195.9
[M+K]+ 377.18640 183.3
[M+H-H2O]+ 321.22050 177.4
[M+HCOO]- 383.22144 200.9
[M+CH3COO]- 397.23709 212.1
[M+Na-2H]- 359.19791 191.1
[M]+ 338.22269 180.5
[M]- 338.22379 180.5
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.