CID 5743059

Chembl2262612

Structural Information

Molecular Formula
C13H11NO4
SMILES
CN1C=C(C2=CC=CC=C21)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C13H11NO4/c1-14-7-9(8-4-2-3-5-10(8)14)11(15)6-12(16)13(17)18/h2-7,15H,1H3,(H,17,18)/b11-6-
InChIKey
REOBSWPGEKPZIT-WDZFZDKYSA-N
Compound name
(Z)-4-hydroxy-4-(1-methylindol-3-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

245.0688 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.076076 152.3
[M+Na]+ 268.058018 160.9
[M-H]- 244.061524 153.6
[M+NH4]+ 263.102623 169.7
[M+K]+ 284.031958 157.5
[M+H-H2O]+ 228.066060 146.4
[M+HCOO]- 290.067001 171.6
[M+CH3COO]- 304.082651 188.2
[M+Na-2H]- 266.043466 154.2
[M]+ 245.06825142 153.8
[M]- 245.06934858 153.8
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.