CID 146048550

2137867-42-4

Structural Information

Molecular Formula
C8H8BrFO2S
SMILES
CC1=CC(=C(C(=C1)Br)C)S(=O)(=O)F
InChI
InChI=1S/C8H8BrFO2S/c1-5-3-7(9)6(2)8(4-5)13(10,11)12/h3-4H,1-2H3
InChIKey
PTQYRNMZHFSAPG-UHFFFAOYSA-N
Compound name
3-bromo-2,5-dimethylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.94125 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.94853 136.5
[M+Na]+ 288.93047 151.2
[M-H]- 264.93397 142.9
[M+NH4]+ 283.97507 158.2
[M+K]+ 304.90441 139.2
[M+H-H2O]+ 248.93851 136.8
[M+HCOO]- 310.93945 152.3
[M+CH3COO]- 324.95510 191.0
[M+Na-2H]- 286.91592 142.0
[M]+ 265.94070 157.7
[M]- 265.94180 157.7
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.