CID 5072666

2-(3-formyl-1h-indol-1-yl)butanoic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
CCC(C(=O)O)N1C=C(C2=CC=CC=C21)C=O
InChI
InChI=1S/C13H13NO3/c1-2-11(13(16)17)14-7-9(8-15)10-5-3-4-6-12(10)14/h3-8,11H,2H2,1H3,(H,16,17)
InChIKey
HXWHURCYMNEHJV-UHFFFAOYSA-N
Compound name
2-(3-formylindol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

231.08954 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 150.3
[M+Na]+ 254.07876 162.2
[M+NH4]+ 249.12336 157.2
[M+K]+ 270.05270 158.8
[M-H]- 230.08226 150.3
[M+Na-2H]- 252.06421 154.7
[M]+ 231.08899 151.7
[M]- 231.09009 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe