CID 218261

40406-62-0

Structural Information

Molecular Formula
C16H11ClN2O3
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3)C=O
InChI
InChI=1S/C16H11ClN2O3/c17-11-6-7-13-14(8-11)19(12-4-2-1-3-5-12)16(22)9-15(21)18(13)10-20/h1-8,10H,9H2
InChIKey
XGTITDAWBWGDIQ-UHFFFAOYSA-N
Compound name
7-chloro-2,4-dioxo-5-phenyl-1,5-benzodiazepine-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

314.0458 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05308 167.8
[M+Na]+ 337.03502 181.8
[M+NH4]+ 332.07962 174.4
[M+K]+ 353.00896 175.4
[M-H]- 313.03852 170.5
[M+Na-2H]- 335.02047 174.4
[M]+ 314.04525 170.9
[M]- 314.04635 170.9
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