CID 3164611

3-(2-methyl-1h-indol-1-yl)propanoic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC1=CC2=CC=CC=C2N1CCC(=O)O
InChI
InChI=1S/C12H13NO2/c1-9-8-10-4-2-3-5-11(10)13(9)7-6-12(14)15/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
OJDOEXJZNZKRBK-UHFFFAOYSA-N
Compound name
3-(2-methylindol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

203.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 143.2
[M+Na]+ 226.08386 153.1
[M-H]- 202.08736 145.8
[M+NH4]+ 221.12846 163.6
[M+K]+ 242.05780 149.5
[M+H-H2O]+ 186.09190 137.1
[M+HCOO]- 248.09284 165.7
[M+CH3COO]- 262.10849 183.8
[M+Na-2H]- 224.06931 148.3
[M]+ 203.09409 146.1
[M]- 203.09519 146.1
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