CID 803

Indole-3-pyruvic acid

Structural Information

Molecular Formula
C11H9NO3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
InChI
InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
InChIKey
RSTKLPZEZYGQPY-UHFFFAOYSA-N
Compound name
3-(1H-indol-3-yl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

160
References

2678
Patents

203.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 141.4
[M+Na]+ 226.04746 150.2
[M-H]- 202.05096 142.6
[M+NH4]+ 221.09206 160.5
[M+K]+ 242.02140 146.5
[M+H-H2O]+ 186.05550 135.6
[M+HCOO]- 248.05644 162.2
[M+CH3COO]- 262.07209 179.3
[M+Na-2H]- 224.03291 146.2
[M]+ 203.05769 141.9
[M]- 203.05879 141.9
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

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