CID 2771611

328546-65-2

Structural Information

Molecular Formula
C9H9N3O3
SMILES
C1CNC(=O)C2=C(N1)C(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13)
InChIKey
ZSLHWCFNYIEQJJ-UHFFFAOYSA-N
Compound name
9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

207.06439 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.071666 140.8
[M+Na]+ 230.053608 146.1
[M-H]- 206.057114 141.5
[M+NH4]+ 225.098213 154.8
[M+K]+ 246.027548 143.2
[M+H-H2O]+ 190.061650 138.0
[M+HCOO]- 252.062591 157.9
[M+CH3COO]- 266.078241 176.3
[M+Na-2H]- 228.039056 148.9
[M]+ 207.06384142 131.7
[M]- 207.06493858 131.7
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