CID 16074058

3-(2-methoxy-4-nitro-phenyl)-1-methyl-1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

Structural Information

Molecular Formula
C24H21N5O5
SMILES
CN(C1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])OC
InChI
InChI=1S/C24H21N5O5/c1-28(24(31)26-19-13-12-16(29(32)33)14-20(19)34-2)22-23(30)25-18-11-7-6-10-17(18)21(27-22)15-8-4-3-5-9-15/h3-14,22H,1-2H3,(H,25,30)(H,26,31)
InChIKey
AGNBUZBSOXVEFN-UHFFFAOYSA-N
Compound name
3-(2-methoxy-4-nitrophenyl)-1-methyl-1-(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

0
Patents

459.15427 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16155 211.0
[M+Na]+ 482.14349 213.6
[M-H]- 458.14699 220.0
[M+NH4]+ 477.18809 215.1
[M+K]+ 498.11743 211.9
[M+H-H2O]+ 442.15153 203.4
[M+HCOO]- 504.15247 229.7
[M+CH3COO]- 518.16812 232.2
[M+Na-2H]- 480.12894 215.7
[M]+ 459.15372 206.7
[M]- 459.15482 206.7
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

No patent data available for this compound.