CID 213954

Brn 0860547

Structural Information

Molecular Formula
C27H21ClN2O2
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CCOC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C27H21ClN2O2/c28-22-11-13-25-24(17-22)27(20-7-2-1-3-8-20)29-18-26(31)30(25)14-15-32-23-12-10-19-6-4-5-9-21(19)16-23/h1-13,16-17H,14-15,18H2
InChIKey
NGERLKXSLVJYPP-UHFFFAOYSA-N
Compound name
7-chloro-1-(2-naphthalen-2-yloxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.12915 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13643 210.3
[M+Na]+ 463.11837 219.5
[M-H]- 439.12187 219.1
[M+NH4]+ 458.16297 218.9
[M+K]+ 479.09231 215.1
[M+H-H2O]+ 423.12641 199.0
[M+HCOO]- 485.12735 222.3
[M+CH3COO]- 499.14300 218.3
[M+Na-2H]- 461.10382 213.7
[M]+ 440.12860 210.9
[M]- 440.12970 210.9
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.