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]+ 315.053076 167.4
[M+Na]+ 337.035018 177.9
[M-H]- 313.038524 173.7
[M+NH4]+ 332.079623 180.8
[M+K]+ 353.008958 176.6
[M+H-H2O]+ 297.043060 159.0
[M+HCOO]- 359.044001 181.8
[M+CH3COO]- 373.059651 178.7
[M+Na-2H]- 335.020466 171.3
[M]+ 314.04525142 167.2
[M]- 314.04634858 167.2
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