CID 13997

1061-20-7

Structural Information

Molecular Formula
C22H24ClN3O
SMILES
C1CCN(CC1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C22H24ClN3O/c23-18-9-10-20-19(15-18)22(17-7-3-1-4-8-17)24-16-21(27)26(20)14-13-25-11-5-2-6-12-25/h1,3-4,7-10,15H,2,5-6,11-14,16H2
InChIKey
NLHXADRVQRKKHG-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

381.1608 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16808 193.8
[M+Na]+ 404.15002 200.1
[M-H]- 380.15352 199.4
[M+NH4]+ 399.19462 202.2
[M+K]+ 420.12396 196.3
[M+H-H2O]+ 364.15806 181.3
[M+HCOO]- 426.15900 202.3
[M+CH3COO]- 440.17465 201.0
[M+Na-2H]- 402.13547 194.9
[M]+ 381.16025 188.7
[M]- 381.16135 188.7
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

patents stripe