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

7
Patents

245.14159 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14887 157.2
[M+Na]+ 268.13081 166.8
[M-H]- 244.13431 159.7
[M+NH4]+ 263.17541 176.3
[M+K]+ 284.10475 162.5
[M+H-H2O]+ 228.13885 150.9
[M+HCOO]- 290.13979 178.7
[M+CH3COO]- 304.15544 193.4
[M+Na-2H]- 266.11626 160.0
[M]+ 245.14104 161.5
[M]- 245.14214 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