CID 11586835

Chembl273738

Structural Information

Molecular Formula
C13H13NO4
SMILES
CCCCN1C2=C(C=C(C=C2)C(=O)O)C(=O)C1=O
InChI
InChI=1S/C13H13NO4/c1-2-3-6-14-10-5-4-8(13(17)18)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKey
DTLQFWOLEJQWJI-UHFFFAOYSA-N
Compound name
1-butyl-2,3-dioxoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

247.08446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 152.6
[M+Na]+ 270.073678 162.1
[M-H]- 246.077184 155.0
[M+NH4]+ 265.118283 171.2
[M+K]+ 286.047618 158.7
[M+H-H2O]+ 230.081720 146.9
[M+HCOO]- 292.082661 172.5
[M+CH3COO]- 306.098311 192.6
[M+Na-2H]- 268.059126 154.2
[M]+ 247.08391142 155.3
[M]- 247.08500858 155.3
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.