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]+ 218.02817 140.4
[M+Na]+ 240.01011 148.4
[M-H]- 216.01361 142.0
[M+NH4]+ 235.05471 158.4
[M+K]+ 255.98405 145.5
[M+H-H2O]+ 200.01815 133.7
[M+HCOO]- 262.01909 157.2
[M+CH3COO]- 276.03474 185.7
[M+Na-2H]- 237.99556 141.7
[M]+ 217.02034 140.7
[M]- 217.02144 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.