CID 16077511

Chembl232018

Structural Information

Molecular Formula
C20H19NO4
SMILES
CC1=C(C=C(C=C1)N2C=C(C3=C2C(=O)C(=C(C3=O)C)C)C(=O)OC)C
InChI
InChI=1S/C20H19NO4/c1-10-6-7-14(8-11(10)2)21-9-15(20(24)25-5)16-17(21)19(23)13(4)12(3)18(16)22/h6-9H,1-5H3
InChIKey
MYIPRURGBYYGNY-UHFFFAOYSA-N
Compound name
methyl 1-(3,4-dimethylphenyl)-5,6-dimethyl-4,7-dioxoindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.1314 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13868 176.9
[M+Na]+ 360.12062 188.5
[M-H]- 336.12412 184.9
[M+NH4]+ 355.16522 193.2
[M+K]+ 376.09456 184.3
[M+H-H2O]+ 320.12866 169.9
[M+HCOO]- 382.12960 197.2
[M+CH3COO]- 396.14525 216.5
[M+Na-2H]- 358.10607 174.9
[M]+ 337.13085 182.9
[M]- 337.13195 182.9
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.