CID 47694

Brn 0833762

Structural Information

Molecular Formula
C21H25N3O
SMILES
C1CCN(C1)CCN2CCN(C3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C21H25N3O/c25-21-19-10-4-5-11-20(19)24(18-8-2-1-3-9-18)17-16-23(21)15-14-22-12-6-7-13-22/h1-5,8-11H,6-7,12-17H2
InChIKey
YFHLFXICDSSMQY-UHFFFAOYSA-N
Compound name
1-phenyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.19977 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20705 183.6
[M+Na]+ 358.18899 188.0
[M-H]- 334.19249 190.1
[M+NH4]+ 353.23359 194.5
[M+K]+ 374.16293 185.0
[M+H-H2O]+ 318.19703 172.2
[M+HCOO]- 380.19797 197.7
[M+CH3COO]- 394.21362 191.6
[M+Na-2H]- 356.17444 183.4
[M]+ 335.19922 176.7
[M]- 335.20032 176.7
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

No patent data available for this compound.