CID 88557

1-methyl-1h-indol-3-yl butyrate

Structural Information

Molecular Formula
C13H15NO2
SMILES
CCCC(=O)OC1=CN(C2=CC=CC=C21)C
InChI
InChI=1S/C13H15NO2/c1-3-6-13(15)16-12-9-14(2)11-8-5-4-7-10(11)12/h4-5,7-9H,3,6H2,1-2H3
InChIKey
JVYIBVQFERSMOP-UHFFFAOYSA-N
Compound name
(1-methylindol-3-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

217.11028 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 147.6
[M+Na]+ 240.09950 157.6
[M-H]- 216.10300 151.5
[M+NH4]+ 235.14410 168.3
[M+K]+ 256.07344 154.7
[M+H-H2O]+ 200.10754 141.2
[M+HCOO]- 262.10848 171.3
[M+CH3COO]- 276.12413 188.7
[M+Na-2H]- 238.08495 152.7
[M]+ 217.10973 152.7
[M]- 217.11083 152.7
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