CID 2782729

5-fluoro-7-(methylsulfonyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H8FNO4S
SMILES
CS(=O)(=O)C1=C2C(=CC(=C1)F)C=C(N2)C(=O)O
InChI
InChI=1S/C10H8FNO4S/c1-17(15,16)8-4-6(11)2-5-3-7(10(13)14)12-9(5)8/h2-4,12H,1H3,(H,13,14)
InChIKey
WNCWFIMFLBFIRS-UHFFFAOYSA-N
Compound name
5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

257.0158 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.02308 150.4
[M+Na]+ 280.00502 162.1
[M-H]- 256.00852 151.3
[M+NH4]+ 275.04962 168.5
[M+K]+ 295.97896 157.5
[M+H-H2O]+ 240.01306 145.1
[M+HCOO]- 302.01400 164.9
[M+CH3COO]- 316.02965 186.2
[M+Na-2H]- 277.99047 153.3
[M]+ 257.01525 153.6
[M]- 257.01635 153.6
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

patents stripe