CID 213950

Brn 0857271

Structural Information

Molecular Formula
C23H18Cl2N2O2
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CCOC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18Cl2N2O2/c24-17-6-9-19(10-7-17)29-13-12-27-21-11-8-18(25)14-20(21)23(26-15-22(27)28)16-4-2-1-3-5-16/h1-11,14H,12-13,15H2
InChIKey
UHHJKAVEIVTUCL-UHFFFAOYSA-N
Compound name
7-chloro-1-[2-(4-chlorophenoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.07452 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08180 199.0
[M+Na]+ 447.06374 209.5
[M-H]- 423.06724 206.5
[M+NH4]+ 442.10834 208.4
[M+K]+ 463.03768 205.9
[M+H-H2O]+ 407.07178 188.1
[M+HCOO]- 469.07272 208.2
[M+CH3COO]- 483.08837 207.8
[M+Na-2H]- 445.04919 201.4
[M]+ 424.07397 201.1
[M]- 424.07507 201.1
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.