CID 11148652

Chembl356447

Structural Information

Molecular Formula
C12H11NO3
SMILES
C1=CC=C2C(=C1)C=CN2C(=O)CCC(=O)O
InChI
InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4,7-8H,5-6H2,(H,15,16)
InChIKey
MVWDZPQGNZUCGB-UHFFFAOYSA-N
Compound name
4-indol-1-yl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

217.0739 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 145.9
[M+Na]+ 240.063118 154.8
[M-H]- 216.066624 148.3
[M+NH4]+ 235.107723 165.2
[M+K]+ 256.037058 151.7
[M+H-H2O]+ 200.071160 139.6
[M+HCOO]- 262.072101 167.8
[M+CH3COO]- 276.087751 184.1
[M+Na-2H]- 238.048566 150.6
[M]+ 217.07335142 148.5
[M]- 217.07444858 148.5
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.