CID 3046348

61984-05-2

Structural Information

Molecular Formula
C17H15N3O5
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])OCCO
InChI
InChI=1S/C17H15N3O5/c21-8-9-25-17-16(22)18-14-7-6-12(20(23)24)10-13(14)15(19-17)11-4-2-1-3-5-11/h1-7,10,17,21H,8-9H2,(H,18,22)
InChIKey
ZSPZCKWUOXRTDY-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.10117 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10845 178.5
[M+Na]+ 364.09039 183.5
[M-H]- 340.09389 182.4
[M+NH4]+ 359.13499 187.2
[M+K]+ 380.06433 180.2
[M+H-H2O]+ 324.09843 173.6
[M+HCOO]- 386.09937 195.7
[M+CH3COO]- 400.11502 201.5
[M+Na-2H]- 362.07584 184.8
[M]+ 341.10062 174.0
[M]- 341.10172 174.0
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

No patent data available for this compound.