CID 181137

3-(5-methoxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
COC1=CC2=C(C=C1)NC=C2CCC(=O)O
InChI
InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
InChIKey
ZLSZCJIWILJKMR-UHFFFAOYSA-N
Compound name
3-(5-methoxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

87
Patents

219.08954 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 146.6
[M+Na]+ 242.078758 155.9
[M-H]- 218.082264 147.8
[M+NH4]+ 237.123363 165.5
[M+K]+ 258.052698 152.1
[M+H-H2O]+ 202.086800 140.6
[M+HCOO]- 264.087741 167.8
[M+CH3COO]- 278.103391 183.4
[M+Na-2H]- 240.064206 151.4
[M]+ 219.08899142 149.1
[M]- 219.09008858 149.1
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