CID 29751

19716-83-7

Structural Information

Molecular Formula
C16H22N2O2
SMILES
CCCC(CCN)CC(=O)OC1=CC2=C(C=C1)NC=C2
InChI
InChI=1S/C16H22N2O2/c1-2-3-12(6-8-17)10-16(19)20-14-4-5-15-13(11-14)7-9-18-15/h4-5,7,9,11-12,18H,2-3,6,8,10,17H2,1H3
InChIKey
VHSHSHXTKNOLSP-UHFFFAOYSA-N
Compound name
1H-indol-5-yl 3-(2-aminoethyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.16812 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17540 166.7
[M+Na]+ 297.15734 172.6
[M-H]- 273.16084 167.7
[M+NH4]+ 292.20194 183.1
[M+K]+ 313.13128 168.3
[M+H-H2O]+ 257.16538 159.2
[M+HCOO]- 319.16632 187.2
[M+CH3COO]- 333.18197 199.2
[M+Na-2H]- 295.14279 168.6
[M]+ 274.16757 168.1
[M]- 274.16867 168.1
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.