CID 588944

18372-22-0

Structural Information

Molecular Formula
C11H9NO3
SMILES
COC(=O)C(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3
InChIKey
VFIJGAWYVXDYLK-UHFFFAOYSA-N
Compound name
methyl 2-(1H-indol-3-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

272
Patents

203.05824 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 141.1
[M+Na]+ 226.04746 150.5
[M-H]- 202.05096 143.8
[M+NH4]+ 221.09206 161.0
[M+K]+ 242.02140 147.7
[M+H-H2O]+ 186.05550 135.1
[M+HCOO]- 248.05644 163.4
[M+CH3COO]- 262.07209 181.1
[M+Na-2H]- 224.03291 146.4
[M]+ 203.05769 143.4
[M]- 203.05879 143.4
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