CID 37594

Px48l7vrq2

Structural Information

Molecular Formula
C15H12N4O3
SMILES
C1C(=NC2=C(C=C(C=C2)[N+](=O)[O-])N(C1=O)C3=CC=CC=C3)N
InChI
InChI=1S/C15H12N4O3/c16-14-9-15(20)18(10-4-2-1-3-5-10)13-8-11(19(21)22)6-7-12(13)17-14/h1-8H,9H2,(H2,16,17)
InChIKey
MBSVPZTUXNRICW-UHFFFAOYSA-N
Compound name
4-amino-8-nitro-1-phenyl-3H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

296.09094 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09822 167.8
[M+Na]+ 319.08016 174.3
[M-H]- 295.08366 174.2
[M+NH4]+ 314.12476 179.2
[M+K]+ 335.05410 171.2
[M+H-H2O]+ 279.08820 162.8
[M+HCOO]- 341.08914 188.6
[M+CH3COO]- 355.10479 200.5
[M+Na-2H]- 317.06561 175.1
[M]+ 296.09039 162.1
[M]- 296.09149 162.1
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

patents stripe