CID 5743053

Chembl2262606

Structural Information

Molecular Formula
C13H11NO4
SMILES
CN1C2=CC=CC=C2C=C1/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C13H11NO4/c1-14-9-5-3-2-4-8(9)6-10(14)11(15)7-12(16)13(17)18/h2-7,15H,1H3,(H,17,18)/b11-7-
InChIKey
WCIRQFDVGHKKGH-XFFZJAGNSA-N
Compound name
(Z)-4-hydroxy-4-(1-methylindol-2-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

245.0688 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07608 152.3
[M+Na]+ 268.05802 160.9
[M-H]- 244.06152 153.6
[M+NH4]+ 263.10262 169.7
[M+K]+ 284.03196 157.5
[M+H-H2O]+ 228.06606 146.4
[M+HCOO]- 290.06700 171.6
[M+CH3COO]- 304.08265 188.2
[M+Na-2H]- 266.04347 154.2
[M]+ 245.06825 153.8
[M]- 245.06935 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.