CID 146155211

2416229-99-5

Structural Information

Molecular Formula
C7H6BrFO2S
SMILES
CC1=CC(=C(C(=C1)Br)S(=O)O)F
InChI
InChI=1S/C7H6BrFO2S/c1-4-2-5(8)7(12(10)11)6(9)3-4/h2-3H,1H3,(H,10,11)
InChIKey
CRTAYALDCPATKK-UHFFFAOYSA-N
Compound name
2-bromo-6-fluoro-4-methylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.92558 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.93286 132.8
[M+Na]+ 274.91480 146.4
[M-H]- 250.91830 137.7
[M+NH4]+ 269.95940 154.0
[M+K]+ 290.88874 134.3
[M+H-H2O]+ 234.92284 132.9
[M+HCOO]- 296.92378 147.6
[M+CH3COO]- 310.93943 187.0
[M+Na-2H]- 272.90025 136.5
[M]+ 251.92503 152.3
[M]- 251.92613 152.3
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.