CID 14194

1100-25-0

Structural Information

Molecular Formula
C20H22ClN3O
SMILES
CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C20H22ClN3O/c1-23(2)11-6-12-24-18-10-9-16(21)13-17(18)20(22-14-19(24)25)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKey
NUYBDBWVWLROHV-UHFFFAOYSA-N
Compound name
7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

355.14514 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15242 183.9
[M+Na]+ 378.13436 192.0
[M-H]- 354.13786 190.7
[M+NH4]+ 373.17896 196.0
[M+K]+ 394.10830 190.7
[M+H-H2O]+ 338.14240 174.0
[M+HCOO]- 400.14334 199.0
[M+CH3COO]- 414.15899 193.8
[M+Na-2H]- 376.11981 187.1
[M]+ 355.14459 185.2
[M]- 355.14569 185.2
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

patents stripe