CID 5279169

Chembl135715

Structural Information

Molecular Formula
C22H17ClN4O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H17ClN4O2/c23-15-10-12-16(13-11-15)24-22(29)27-20-21(28)25-18-9-5-4-8-17(18)19(26-20)14-6-2-1-3-7-14/h1-13,20H,(H,25,28)(H2,24,27,29)
InChIKey
LJCDYOZXZSZCAO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

404.104 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11128 197.4
[M+Na]+ 427.09322 204.7
[M-H]- 403.09672 204.9
[M+NH4]+ 422.13782 205.5
[M+K]+ 443.06716 202.2
[M+H-H2O]+ 387.10126 187.0
[M+HCOO]- 449.10220 211.7
[M+CH3COO]- 463.11785 205.4
[M+Na-2H]- 425.07867 201.7
[M]+ 404.10345 193.8
[M]- 404.10455 193.8
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