CID 3033327

Brn 0836947

Structural Information

Molecular Formula
C22H27N3O
SMILES
C1CCN(CC1)CCN2CCN(C3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C22H27N3O/c26-22-20-11-5-6-12-21(20)25(19-9-3-1-4-10-19)18-17-24(22)16-15-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-18H2
InChIKey
JUENJBMDPUIMFP-UHFFFAOYSA-N
Compound name
1-phenyl-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.21542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.22270 188.4
[M+Na]+ 372.20464 191.4
[M-H]- 348.20814 193.8
[M+NH4]+ 367.24924 196.7
[M+K]+ 388.17858 188.6
[M+H-H2O]+ 332.21268 176.1
[M+HCOO]- 394.21362 199.8
[M+CH3COO]- 408.22927 195.1
[M+Na-2H]- 370.19009 189.6
[M]+ 349.21487 179.5
[M]- 349.21597 179.5
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.