CID 21711

Methyl 3-(1h-indol-3-yl)propanoate

Structural Information

Molecular Formula
C12H13NO2
SMILES
COC(=O)CCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H13NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,13H,6-7H2,1H3
InChIKey
BAYIDMGOQRXHBC-UHFFFAOYSA-N
Compound name
methyl 3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

241
Patents

203.09464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 143.8
[M+Na]+ 226.08386 152.8
[M-H]- 202.08736 146.0
[M+NH4]+ 221.12846 163.9
[M+K]+ 242.05780 149.2
[M+H-H2O]+ 186.09190 137.4
[M+HCOO]- 248.09284 166.3
[M+CH3COO]- 262.10849 182.0
[M+Na-2H]- 224.06931 149.6
[M]+ 203.09409 146.2
[M]- 203.09519 146.2
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