CID 3040556

52465-42-6

Structural Information

Molecular Formula
C18H13N3O3
SMILES
C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C18H13N3O3/c1-2-10-20-16-9-8-14(21(23)24)11-15(16)18(19-12-17(20)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChIKey
CPRXMYGXMWGHJX-UHFFFAOYSA-N
Compound name
7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

319.0957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.102976 180.5
[M+Na]+ 342.084918 188.9
[M-H]- 318.088424 183.6
[M+NH4]+ 337.129523 189.6
[M+K]+ 358.058858 182.2
[M+H-H2O]+ 302.092960 169.4
[M+HCOO]- 364.093901 194.0
[M+CH3COO]- 378.109551 209.2
[M+Na-2H]- 340.070366 184.2
[M]+ 319.09515142 171.2
[M]- 319.09624858 171.2
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

patents stripe