CID 730037

835-45-0

Structural Information

Molecular Formula
C12H11NO3
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)CCC(=O)O
InChI
InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16)
InChIKey
NLUOPJQCFYTMGC-UHFFFAOYSA-N
Compound name
4-(1H-indol-3-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

35
Patents

217.0739 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 146.2
[M+Na]+ 240.063118 154.5
[M-H]- 216.066624 147.1
[M+NH4]+ 235.107723 164.6
[M+K]+ 256.037058 150.6
[M+H-H2O]+ 200.071160 140.1
[M+HCOO]- 262.072101 166.5
[M+CH3COO]- 276.087751 182.3
[M+Na-2H]- 238.048566 150.4
[M]+ 217.07335142 146.9
[M]- 217.07444858 146.9
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

patents stripe