CID 330746

5177-39-9

Structural Information

Molecular Formula
C9H7ClN2O2
SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=O)N1
InChI
InChI=1S/C9H7ClN2O2/c10-5-1-2-7-6(3-5)9(14)11-4-8(13)12-7/h1-3H,4H2,(H,11,14)(H,12,13)
InChIKey
DUAONSMGNHXBMX-UHFFFAOYSA-N
Compound name
7-chloro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

26
Patents

210.0196 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02688 137.7
[M+Na]+ 233.00882 149.0
[M+NH4]+ 228.05342 144.4
[M+K]+ 248.98276 144.7
[M-H]- 209.01232 137.6
[M+Na-2H]- 230.99427 142.4
[M]+ 210.01905 139.3
[M]- 210.02015 139.3
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