CID 16074059

1-(1-ethylpropyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

Structural Information

Molecular Formula
C21H24N4O2
SMILES
CCC(CC)NC(=O)NC1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C21H24N4O2/c1-3-15(4-2)22-21(27)25-19-20(26)23-17-13-9-8-12-16(17)18(24-19)14-10-6-5-7-11-14/h5-13,15,19H,3-4H2,1-2H3,(H,23,26)(H2,22,25,27)
InChIKey
PWDXYUIKSMYQIA-UHFFFAOYSA-N
Compound name
1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-pentan-3-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1899 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19718 189.0
[M+Na]+ 387.17912 192.7
[M-H]- 363.18262 193.5
[M+NH4]+ 382.22372 197.9
[M+K]+ 403.15306 192.6
[M+H-H2O]+ 347.18716 179.3
[M+HCOO]- 409.18810 205.8
[M+CH3COO]- 423.20375 220.0
[M+Na-2H]- 385.16457 191.7
[M]+ 364.18935 184.2
[M]- 364.19045 184.2
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.