CID 85010

1h-indole-3-butanoic acid, methyl ester

Structural Information

Molecular Formula
C13H15NO2
SMILES
COC(=O)CCCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
Compound name
methyl 4-(1H-indol-3-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

217.11028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 148.5
[M+Na]+ 240.099498 157.1
[M-H]- 216.103004 150.6
[M+NH4]+ 235.144103 168.1
[M+K]+ 256.073438 153.3
[M+H-H2O]+ 200.107540 142.0
[M+HCOO]- 262.108481 170.7
[M+CH3COO]- 276.124131 185.0
[M+Na-2H]- 238.084946 153.8
[M]+ 217.10973142 151.3
[M]- 217.11082858 151.3
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