CID 40424035

4,5-difluoro-2-methylindole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C12H11F2NO2
SMILES
CCOC(=O)C1=C(NC2=C1C(=C(C=C2)F)F)C
InChI
InChI=1S/C12H11F2NO2/c1-3-17-12(16)9-6(2)15-8-5-4-7(13)11(14)10(8)9/h4-5,15H,3H2,1-2H3
InChIKey
JWJWOIIIIAAFQN-UHFFFAOYSA-N
Compound name
ethyl 4,5-difluoro-2-methyl-1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

239.07579 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08307 147.8
[M+Na]+ 262.06501 159.7
[M-H]- 238.06851 148.5
[M+NH4]+ 257.10961 167.3
[M+K]+ 278.03895 155.3
[M+H-H2O]+ 222.07305 140.4
[M+HCOO]- 284.07399 168.2
[M+CH3COO]- 298.08964 191.0
[M+Na-2H]- 260.05046 150.5
[M]+ 239.07524 149.3
[M]- 239.07634 149.3
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