CID 29682

19615-96-4

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CCCC(=O)OC1=CC2=C(C=C1)NC=C2CCN
InChI
InChI=1S/C14H18N2O2/c1-2-3-14(17)18-11-4-5-13-12(8-11)10(6-7-15)9-16-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3
InChIKey
WMGHFSKAVCWAHM-UHFFFAOYSA-N
Compound name
[3-(2-aminoethyl)-1H-indol-5-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.13683 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.144106 156.8
[M+Na]+ 269.126048 164.9
[M-H]- 245.129554 158.5
[M+NH4]+ 264.170653 174.9
[M+K]+ 285.099988 160.6
[M+H-H2O]+ 229.134090 149.9
[M+HCOO]- 291.135031 179.0
[M+CH3COO]- 305.150681 193.6
[M+Na-2H]- 267.111496 160.3
[M]+ 246.13628142 158.6
[M]- 246.13737858 158.6
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

No patent data available for this compound.