CID 101242

51079-10-8

Structural Information

Molecular Formula
C12H11NO3
SMILES
CCOC(=O)C(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3
InChIKey
WTPMFFQBDYIARF-UHFFFAOYSA-N
Compound name
ethyl 2-(1H-indol-3-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

217.0739 Da
Monoisotopic Mass

2.9
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