CID 2737314

147541-01-3

Structural Information

Molecular Formula
C7H9FNO3S
SMILES
CC1=CC(=[N+](C(=C1)S(=O)(=O)O)F)C
InChI
InChI=1S/C7H8FNO3S/c1-5-3-6(2)9(8)7(4-5)13(10,11)12/h3-4H,1-2H3/p+1
InChIKey
PCUDTDNTOMIWJB-UHFFFAOYSA-O
Compound name
1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

206.02872 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03600 135.3
[M+Na]+ 229.01794 146.4
[M-H]- 205.02144 136.7
[M+NH4]+ 224.06254 153.2
[M+K]+ 244.99188 137.7
[M+H-H2O]+ 189.02598 132.0
[M+HCOO]- 251.02692 150.5
[M+CH3COO]- 265.04257 173.0
[M+Na-2H]- 227.00339 141.6
[M]+ 206.02817 136.0
[M]- 206.02927 136.0
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