CID 454206

Chembl42190

Structural Information

Molecular Formula
C13H10N2O2
SMILES
C1C(=O)NC2=CC=CC=C2C3=CC=C(N31)C=O
InChI
InChI=1S/C13H10N2O2/c16-8-9-5-6-12-10-3-1-2-4-11(10)14-13(17)7-15(9)12/h1-6,8H,7H2,(H,14,17)
InChIKey
YWYQQSSNLSMEPV-UHFFFAOYSA-N
Compound name
6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.07423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08151 147.6
[M+Na]+ 249.06345 156.8
[M-H]- 225.06695 151.2
[M+NH4]+ 244.10805 165.6
[M+K]+ 265.03739 155.2
[M+H-H2O]+ 209.07149 141.2
[M+HCOO]- 271.07243 166.2
[M+CH3COO]- 285.08808 159.7
[M+Na-2H]- 247.04890 153.2
[M]+ 226.07368 144.7
[M]- 226.07478 144.7
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

No patent data available for this compound.