CID 5279383

Schembl643458

Structural Information

Molecular Formula
C18H18N4O2
SMILES
CCNC(=O)NC1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C18H18N4O2/c1-2-19-18(24)22-16-17(23)20-14-11-7-6-10-13(14)15(21-16)12-8-4-3-5-9-12/h3-11,16H,2H2,1H3,(H,20,23)(H2,19,22,24)
InChIKey
PVQXTVAXKMOJLM-UHFFFAOYSA-N
Compound name
1-ethyl-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

26
Patents

322.14297 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 176.8
[M+Na]+ 345.13219 182.0
[M-H]- 321.13569 181.7
[M+NH4]+ 340.17679 187.4
[M+K]+ 361.10613 181.8
[M+H-H2O]+ 305.14023 167.4
[M+HCOO]- 367.14117 195.5
[M+CH3COO]- 381.15682 185.7
[M+Na-2H]- 343.11764 181.9
[M]+ 322.14242 171.6
[M]- 322.14352 171.6
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

patents stripe