CID 165588973

2731007-28-4

Structural Information

Molecular Formula
C7H5BrF2O3S
SMILES
C1=C(C=C(C=C1S(=O)O)Br)OC(F)F
InChI
InChI=1S/C7H5BrF2O3S/c8-4-1-5(13-7(9)10)3-6(2-4)14(11)12/h1-3,7H,(H,11,12)
InChIKey
DEGUMAMFWMEVNH-UHFFFAOYSA-N
Compound name
3-bromo-5-(difluoromethoxy)benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.91107 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.91835 140.3
[M+Na]+ 308.90029 152.5
[M-H]- 284.90379 143.4
[M+NH4]+ 303.94489 159.6
[M+K]+ 324.87423 140.9
[M+H-H2O]+ 268.90833 139.0
[M+HCOO]- 330.90927 153.3
[M+CH3COO]- 344.92492 191.2
[M+Na-2H]- 306.88574 142.9
[M]+ 285.91052 159.1
[M]- 285.91162 159.1
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.