CID 13995

1061-06-9

Structural Information

Molecular Formula
C21H22ClN3O
SMILES
C1CCN(C1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C21H22ClN3O/c22-17-8-9-19-18(14-17)21(16-6-2-1-3-7-16)23-15-20(26)25(19)13-12-24-10-4-5-11-24/h1-3,6-9,14H,4-5,10-13,15H2
InChIKey
UQDVPCXUWPXKJZ-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

367.14514 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15242 189.7
[M+Na]+ 390.13436 197.3
[M-H]- 366.13786 196.4
[M+NH4]+ 385.17896 200.7
[M+K]+ 406.10830 193.2
[M+H-H2O]+ 350.14240 177.9
[M+HCOO]- 412.14334 200.8
[M+CH3COO]- 426.15899 198.2
[M+Na-2H]- 388.11981 189.3
[M]+ 367.14459 186.5
[M]- 367.14569 186.5
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