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]+ 218.117556 147.6
[M+Na]+ 240.099498 157.6
[M-H]- 216.103004 151.5
[M+NH4]+ 235.144103 168.3
[M+K]+ 256.073438 154.7
[M+H-H2O]+ 200.107540 141.2
[M+HCOO]- 262.108481 171.3
[M+CH3COO]- 276.124131 188.7
[M+Na-2H]- 238.084946 152.7
[M]+ 217.10973142 152.7
[M]- 217.11082858 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