CID 5024706

Ethyl 3-formyl-5-methyl-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C13H13NO3
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C)C=O
InChI
InChI=1S/C13H13NO3/c1-3-17-13(16)12-10(7-15)9-6-8(2)4-5-11(9)14-12/h4-7,14H,3H2,1-2H3
InChIKey
DOQMHUCEKZOCLX-UHFFFAOYSA-N
Compound name
ethyl 3-formyl-5-methyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

231.08954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 149.5
[M+Na]+ 254.078758 160.1
[M-H]- 230.082264 152.4
[M+NH4]+ 249.123363 169.0
[M+K]+ 270.052698 156.3
[M+H-H2O]+ 214.086800 143.5
[M+HCOO]- 276.087741 172.0
[M+CH3COO]- 290.103391 188.6
[M+Na-2H]- 252.064206 153.5
[M]+ 231.08899142 153.8
[M]- 231.09008858 153.8
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