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]+ 175.02236 128.9
[M+Na]+ 197.00430 138.6
[M-H]- 173.00780 130.9
[M+NH4]+ 192.04890 149.4
[M+K]+ 212.97824 135.7
[M+H-H2O]+ 157.01234 123.2
[M+HCOO]- 219.01328 145.8
[M+CH3COO]- 233.02893 175.5
[M+Na-2H]- 194.98975 131.3
[M]+ 174.01453 129.6
[M]- 174.01563 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.