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]+ 232.09682 149.5
[M+Na]+ 254.07876 160.1
[M-H]- 230.08226 152.4
[M+NH4]+ 249.12336 169.0
[M+K]+ 270.05270 156.3
[M+H-H2O]+ 214.08680 143.5
[M+HCOO]- 276.08774 172.0
[M+CH3COO]- 290.10339 188.6
[M+Na-2H]- 252.06421 153.5
[M]+ 231.08899 153.8
[M]- 231.09009 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