CID 67362750

Sodium 3-fluoro-5-methylbenzene-1-sulfinate

Structural Information

Molecular Formula
C7H7FO2S
SMILES
CC1=CC(=CC(=C1)S(=O)O)F
InChI
InChI=1S/C7H7FO2S/c1-5-2-6(8)4-7(3-5)11(9)10/h2-4H,1H3,(H,9,10)
InChIKey
CRLFKEYLPYUSRL-UHFFFAOYSA-N
Compound name
3-fluoro-5-methylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.01508 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.022356 128.9
[M+Na]+ 197.004298 138.6
[M-H]- 173.007804 130.9
[M+NH4]+ 192.048903 149.4
[M+K]+ 212.978238 135.7
[M+H-H2O]+ 157.012340 123.2
[M+HCOO]- 219.013281 145.8
[M+CH3COO]- 233.028931 175.5
[M+Na-2H]- 194.989746 131.3
[M]+ 174.01453142 129.6
[M]- 174.01562858 129.6
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

No patent data available for this compound.