CID 40424039

4-fluoro-2-methylindole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C12H12FNO2
SMILES
CCOC(=O)C1=C(NC2=C1C(=CC=C2)F)C
InChI
InChI=1S/C12H12FNO2/c1-3-16-12(15)10-7(2)14-9-6-4-5-8(13)11(9)10/h4-6,14H,3H2,1-2H3
InChIKey
FFLAUZJZZHRPQM-UHFFFAOYSA-N
Compound name
ethyl 4-fluoro-2-methyl-1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

221.0852 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09248 145.6
[M+Na]+ 244.07442 156.5
[M-H]- 220.07792 147.2
[M+NH4]+ 239.11902 165.6
[M+K]+ 260.04836 152.5
[M+H-H2O]+ 204.08246 138.9
[M+HCOO]- 266.08340 167.0
[M+CH3COO]- 280.09905 187.0
[M+Na-2H]- 242.05987 149.5
[M]+ 221.08465 147.8
[M]- 221.08575 147.8
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