CID 5279414

Schembl644305

Structural Information

Molecular Formula
C17H15N3O3
SMILES
COC(=O)NC1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C17H15N3O3/c1-23-17(22)20-15-16(21)18-13-10-6-5-9-12(13)14(19-15)11-7-3-2-4-8-11/h2-10,15H,1H3,(H,18,21)(H,20,22)
InChIKey
PDJQKZPFYLNOGS-UHFFFAOYSA-N
Compound name
methyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

309.11133 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11861 171.0
[M+Na]+ 332.10055 177.3
[M-H]- 308.10405 176.1
[M+NH4]+ 327.14515 182.3
[M+K]+ 348.07449 177.6
[M+H-H2O]+ 292.10859 162.2
[M+HCOO]- 354.10953 189.2
[M+CH3COO]- 368.12518 180.8
[M+Na-2H]- 330.08600 176.2
[M]+ 309.11078 167.4
[M]- 309.11188 167.4
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