CID 5279168

Schembl642491

Structural Information

Molecular Formula
C22H17ClN4O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C22H17ClN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)
InChIKey
SOXGSYPCAODCAY-UHFFFAOYSA-N
Compound name
1-(2-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

0
References

24
Patents

404.104 Da
Monoisotopic Mass

3.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.