CID 5743061

Chembl2262364

Structural Information

Molecular Formula
C14H13NO4
SMILES
CCN1C=C(C2=CC=CC=C21)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C14H13NO4/c1-2-15-8-10(9-5-3-4-6-11(9)15)12(16)7-13(17)14(18)19/h3-8,16H,2H2,1H3,(H,18,19)/b12-7-
InChIKey
JDWQCRDGBHRWNI-GHXNOFRVSA-N
Compound name
(Z)-4-(1-ethylindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

259.08447 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 157.0
[M+Na]+ 282.07369 165.2
[M-H]- 258.07719 158.1
[M+NH4]+ 277.11829 173.9
[M+K]+ 298.04763 161.5
[M+H-H2O]+ 242.08173 150.9
[M+HCOO]- 304.08267 176.0
[M+CH3COO]- 318.09832 191.2
[M+Na-2H]- 280.05914 158.4
[M]+ 259.08392 158.9
[M]- 259.08502 158.9
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.