CID 3012081

Chembl188686

Structural Information

Molecular Formula
C14H13NO4
SMILES
CN1C2=CC=CC=C2C=C1C(=O)CC(=O)C(=O)OC
InChI
InChI=1S/C14H13NO4/c1-15-10-6-4-3-5-9(10)7-11(15)12(16)8-13(17)14(18)19-2/h3-7H,8H2,1-2H3
InChIKey
SYCHISINKXVHFO-UHFFFAOYSA-N
Compound name
methyl 4-(1-methylindol-2-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

259.08447 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 155.8
[M+Na]+ 282.07369 164.9
[M-H]- 258.07719 159.7
[M+NH4]+ 277.11829 174.1
[M+K]+ 298.04763 162.8
[M+H-H2O]+ 242.08173 149.2
[M+HCOO]- 304.08267 177.9
[M+CH3COO]- 318.09832 196.0
[M+Na-2H]- 280.05914 158.2
[M]+ 259.08392 161.4
[M]- 259.08502 161.4
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.