CID 295947

Nsc165595

Structural Information

Molecular Formula
C15H11N3O3
SMILES
C1C(=NC2=CC=CC=C2NC1=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O3/c19-15-9-14(10-5-7-11(8-6-10)18(20)21)16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,17,19)
InChIKey
POQTVRJVXIRDNO-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.08005 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08733 163.5
[M+Na]+ 304.06927 169.6
[M-H]- 280.07277 168.7
[M+NH4]+ 299.11387 175.1
[M+K]+ 320.04321 165.6
[M+H-H2O]+ 264.07731 159.2
[M+HCOO]- 326.07825 182.5
[M+CH3COO]- 340.09390 193.0
[M+Na-2H]- 302.05472 171.4
[M]+ 281.07950 157.2
[M]- 281.08060 157.2
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.