CID 11493090

Chembl210323

Structural Information

Molecular Formula
C17H13NO4
SMILES
COC(=O)C1=CC2=C(C=C1)N(C(=O)C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C17H13NO4/c1-22-17(21)12-7-8-14-13(9-12)15(19)16(20)18(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
AUEGQRDPEGTAPP-UHFFFAOYSA-N
Compound name
methyl 1-benzyl-2,3-dioxoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

295.08447 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09175 165.3
[M+Na]+ 318.07369 174.7
[M-H]- 294.07719 172.3
[M+NH4]+ 313.11829 182.1
[M+K]+ 334.04763 170.8
[M+H-H2O]+ 278.08173 157.6
[M+HCOO]- 340.08267 186.8
[M+CH3COO]- 354.09832 202.3
[M+Na-2H]- 316.05914 167.4
[M]+ 295.08392 168.5
[M]- 295.08502 168.5
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

No patent data available for this compound.