CID 213947

Brn 0855902

Structural Information

Molecular Formula
C24H21ClN2O2
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CCCOC4=CC=CC=C4
InChI
InChI=1S/C24H21ClN2O2/c25-19-12-13-22-21(16-19)24(18-8-3-1-4-9-18)26-17-23(28)27(22)14-7-15-29-20-10-5-2-6-11-20/h1-6,8-13,16H,7,14-15,17H2
InChIKey
FLFWHTMLPGQMBX-UHFFFAOYSA-N
Compound name
7-chloro-1-(3-phenoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.12915 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13643 198.7
[M+Na]+ 427.11837 206.9
[M-H]- 403.12187 206.7
[M+NH4]+ 422.16297 207.9
[M+K]+ 443.09231 203.6
[M+H-H2O]+ 387.12641 187.8
[M+HCOO]- 449.12735 212.2
[M+CH3COO]- 463.14300 207.4
[M+Na-2H]- 425.10382 201.8
[M]+ 404.12860 199.3
[M]- 404.12970 199.3
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

No patent data available for this compound.