CID 16077504

Chembl388463

Structural Information

Molecular Formula
C18H15NO4
SMILES
CC1=C(C(=O)C2=C(C1=O)C(=CN2C3=CC=CC=C3)C(=O)OC)C
InChI
InChI=1S/C18H15NO4/c1-10-11(2)17(21)15-14(16(10)20)13(18(22)23-3)9-19(15)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKey
MILNHDCVGOUDPH-UHFFFAOYSA-N
Compound name
methyl 5,6-dimethyl-4,7-dioxo-1-phenylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.1001 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 169.0
[M+Na]+ 332.08932 179.7
[M-H]- 308.09282 176.6
[M+NH4]+ 327.13392 185.8
[M+K]+ 348.06326 175.7
[M+H-H2O]+ 292.09736 161.7
[M+HCOO]- 354.09830 190.1
[M+CH3COO]- 368.11395 207.8
[M+Na-2H]- 330.07477 169.2
[M]+ 309.09955 173.4
[M]- 309.10065 173.4
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.