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]+ 320.10298 180.5
[M+Na]+ 342.08492 188.9
[M-H]- 318.08842 183.6
[M+NH4]+ 337.12952 189.6
[M+K]+ 358.05886 182.2
[M+H-H2O]+ 302.09296 169.4
[M+HCOO]- 364.09390 194.0
[M+CH3COO]- 378.10955 209.2
[M+Na-2H]- 340.07037 184.2
[M]+ 319.09515 171.2
[M]- 319.09625 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