CID 644335

216691-95-1

Structural Information

Molecular Formula
C27H21ClN2O2
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)CC3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3
InChIKey
HIJCSNHREFFOML-UHFFFAOYSA-N
Compound name
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

60
References

39
Patents

440.12915 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13643 211.3
[M+Na]+ 463.11837 229.0
[M+NH4]+ 458.16297 219.1
[M+K]+ 479.09231 218.7
[M-H]- 439.12187 218.2
[M+Na-2H]- 461.10382 219.8
[M]+ 440.12860 216.5
[M]- 440.12970 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe