CID 116838256

2,2-difluoro-3-(2-methyl-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C12H11F2NO2
SMILES
CC1=C(C2=CC=CC=C2N1)CC(C(=O)O)(F)F
InChI
InChI=1S/C12H11F2NO2/c1-7-9(6-12(13,14)11(16)17)8-4-2-3-5-10(8)15-7/h2-5,15H,6H2,1H3,(H,16,17)
InChIKey
NRKNZSABTJKKAG-UHFFFAOYSA-N
Compound name
2,2-difluoro-3-(2-methyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 149.4
[M+Na]+ 262.06501 159.2
[M-H]- 238.06851 148.1
[M+NH4]+ 257.10961 167.5
[M+K]+ 278.03895 154.4
[M+H-H2O]+ 222.07305 142.4
[M+HCOO]- 284.07399 166.6
[M+CH3COO]- 298.08964 187.1
[M+Na-2H]- 260.05046 153.8
[M]+ 239.07524 147.7
[M]- 239.07634 147.7
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

No patent data available for this compound.