CID 84128291

Alpha-hydroxy-1-methyl-1h-indole-3-propanoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CN1C=C(C2=CC=CC=C21)CC(C(=O)O)O
InChI
InChI=1S/C12H13NO3/c1-13-7-8(6-11(14)12(15)16)9-4-2-3-5-10(9)13/h2-5,7,11,14H,6H2,1H3,(H,15,16)
InChIKey
ICSFHZYTTBEENT-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(1-methylindol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

219.08954 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 146.9
[M+Na]+ 242.078758 155.8
[M-H]- 218.082264 148.2
[M+NH4]+ 237.123363 165.7
[M+K]+ 258.052698 152.6
[M+H-H2O]+ 202.086800 141.1
[M+HCOO]- 264.087741 167.1
[M+CH3COO]- 278.103391 184.3
[M+Na-2H]- 240.064206 150.5
[M]+ 219.08899142 148.8
[M]- 219.09008858 148.8
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