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 149.9
[M+Na]+ 254.07876 159.2
[M-H]- 230.08226 152.5
[M+NH4]+ 249.12336 168.9
[M+K]+ 270.05270 155.9
[M+H-H2O]+ 214.08680 143.7
[M+HCOO]- 276.08774 171.4
[M+CH3COO]- 290.10339 189.0
[M+Na-2H]- 252.06421 153.4
[M]+ 231.08899 153.3
[M]- 231.09009 153.3
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