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]+ 218.08118 145.9
[M+Na]+ 240.06312 154.8
[M-H]- 216.06662 148.3
[M+NH4]+ 235.10772 165.2
[M+K]+ 256.03706 151.7
[M+H-H2O]+ 200.07116 139.6
[M+HCOO]- 262.07210 167.8
[M+CH3COO]- 276.08775 184.1
[M+Na-2H]- 238.04857 150.6
[M]+ 217.07335 148.5
[M]- 217.07445 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.