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

literature stripe

Patent stripe

patents stripe