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]+ 336.207046 183.6
[M+Na]+ 358.188988 188.0
[M-H]- 334.192494 190.1
[M+NH4]+ 353.233593 194.5
[M+K]+ 374.162928 185.0
[M+H-H2O]+ 318.197030 172.2
[M+HCOO]- 380.197971 197.7
[M+CH3COO]- 394.213621 191.6
[M+Na-2H]- 356.174436 183.4
[M]+ 335.19922142 176.7
[M]- 335.20031858 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.