CID 3050075

65647-22-5

Structural Information

Molecular Formula
C23H30N3O
SMILES
C[N+]1(CCCCC1)CCN2CCN(C3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C23H30N3O/c1-26(17-8-3-9-18-26)19-16-24-14-15-25(20-10-4-2-5-11-20)22-13-7-6-12-21(22)23(24)27/h2,4-7,10-13H,3,8-9,14-19H2,1H3/q+1
InChIKey
BIWRDRRNOIHGMH-UHFFFAOYSA-N
Compound name
4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.2389 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.24618 195.7
[M+Na]+ 387.22812 198.8
[M-H]- 363.23162 201.4
[M+NH4]+ 382.27272 205.2
[M+K]+ 403.20206 190.3
[M+H-H2O]+ 347.23616 185.3
[M+HCOO]- 409.23710 206.2
[M+CH3COO]- 423.25275 209.9
[M+Na-2H]- 385.21357 199.0
[M]+ 364.23835 185.7
[M]- 364.23945 185.7
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.