CID 105464704

5,7-difluoro-3-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H7F2NO2
SMILES
CC1=C(NC2=C1C=C(C=C2F)F)C(=O)O
InChI
InChI=1S/C10H7F2NO2/c1-4-6-2-5(11)3-7(12)9(6)13-8(4)10(14)15/h2-3,13H,1H3,(H,14,15)
InChIKey
RUTGKPKMHWIMFA-UHFFFAOYSA-N
Compound name
5,7-difluoro-3-methyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.04448 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.051756 138.6
[M+Na]+ 234.033698 150.8
[M-H]- 210.037204 138.2
[M+NH4]+ 229.078303 158.4
[M+K]+ 250.007638 146.0
[M+H-H2O]+ 194.041740 131.8
[M+HCOO]- 256.042681 158.1
[M+CH3COO]- 270.058331 183.2
[M+Na-2H]- 232.019146 141.9
[M]+ 211.04393142 137.6
[M]- 211.04502858 137.6
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.