CID 52560

Ethyl 2,5-dimethyl-3-indolepropionate

Structural Information

Molecular Formula
C15H19NO2
SMILES
CCOC(=O)CCC1=C(NC2=C1C=C(C=C2)C)C
InChI
InChI=1S/C15H19NO2/c1-4-18-15(17)8-6-12-11(3)16-14-7-5-10(2)9-13(12)14/h5,7,9,16H,4,6,8H2,1-3H3
InChIKey
TVTGQAHJXZEAMP-UHFFFAOYSA-N
Compound name
ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

245.14159 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.148866 157.2
[M+Na]+ 268.130808 166.8
[M-H]- 244.134314 159.7
[M+NH4]+ 263.175413 176.3
[M+K]+ 284.104748 162.5
[M+H-H2O]+ 228.138850 150.9
[M+HCOO]- 290.139791 178.7
[M+CH3COO]- 304.155441 193.4
[M+Na-2H]- 266.116256 160.0
[M]+ 245.14104142 161.5
[M]- 245.14213858 161.5
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