CID 131184002

2-fluoro-5-(methanesulfinylamino)benzoic acid

Structural Information

Molecular Formula
C8H8FNO3S
SMILES
CS(=O)NC1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C8H8FNO3S/c1-14(13)10-5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)
InChIKey
IGRPJVZLUIJYTC-UHFFFAOYSA-N
Compound name
2-fluoro-5-(methanesulfinamido)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.02089 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.028166 140.4
[M+Na]+ 240.010108 148.4
[M-H]- 216.013614 142.0
[M+NH4]+ 235.054713 158.4
[M+K]+ 255.984048 145.5
[M+H-H2O]+ 200.018150 133.7
[M+HCOO]- 262.019091 157.2
[M+CH3COO]- 276.034741 185.7
[M+Na-2H]- 237.995556 141.7
[M]+ 217.02034142 140.7
[M]- 217.02143858 140.7
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.