CID 213948

Brn 0855250

Structural Information

Molecular Formula
C24H21ClN2O2
SMILES
CC1=CC=C(C=C1)OCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C24H21ClN2O2/c1-17-7-10-20(11-8-17)29-14-13-27-22-12-9-19(25)15-21(22)24(26-16-23(27)28)18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3
InChIKey
PACMTBROBYMELE-UHFFFAOYSA-N
Compound name
7-chloro-1-[2-(4-methylphenoxy)ethyl]-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 199.1
[M+Na]+ 427.11837 208.1
[M-H]- 403.12187 207.5
[M+NH4]+ 422.16297 208.6
[M+K]+ 443.09231 205.1
[M+H-H2O]+ 387.12641 188.4
[M+HCOO]- 449.12735 212.6
[M+CH3COO]- 463.14300 208.1
[M+Na-2H]- 425.10382 201.5
[M]+ 404.12860 200.1
[M]- 404.12970 200.1
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.