CID 16077513

Chembl232019

Structural Information

Molecular Formula
C20H19NO4
SMILES
CCC1=CC=C(C=C1)N2C=C(C3=C2C(=O)C(=C(C3=O)C)C)C(=O)OC
InChI
InChI=1S/C20H19NO4/c1-5-13-6-8-14(9-7-13)21-10-15(20(24)25-4)16-17(21)19(23)12(3)11(2)18(16)22/h6-10H,5H2,1-4H3
InChIKey
UDJKWONNDHISCP-UHFFFAOYSA-N
Compound name
methyl 1-(4-ethylphenyl)-5,6-dimethyl-4,7-dioxoindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

337.1314 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13868 177.7
[M+Na]+ 360.12062 188.4
[M-H]- 336.12412 185.3
[M+NH4]+ 355.16522 193.7
[M+K]+ 376.09456 184.1
[M+H-H2O]+ 320.12866 170.4
[M+HCOO]- 382.12960 198.1
[M+CH3COO]- 396.14525 215.1
[M+Na-2H]- 358.10607 176.3
[M]+ 337.13085 183.2
[M]- 337.13195 183.2
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

patents stripe