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

0
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

literature stripe

Patent stripe

patents stripe