CID 2782736

4-{[2-fluoro-5-(methylsulfonyl)phenyl]amino}-4-oxobutanoic acid

Structural Information

Molecular Formula
C11H12FNO5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)F)NC(=O)CCC(=O)O
InChI
InChI=1S/C11H12FNO5S/c1-19(17,18)7-2-3-8(12)9(6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKey
LAKQITNKYXFFCE-UHFFFAOYSA-N
Compound name
4-(2-fluoro-5-methylsulfonylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

289.04202 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04930 158.6
[M+Na]+ 312.03124 165.7
[M-H]- 288.03474 159.7
[M+NH4]+ 307.07584 173.3
[M+K]+ 328.00518 162.5
[M+H-H2O]+ 272.03928 151.5
[M+HCOO]- 334.04022 173.6
[M+CH3COO]- 348.05587 197.1
[M+Na-2H]- 310.01669 159.7
[M]+ 289.04147 160.7
[M]- 289.04257 160.7
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

patents stripe