CID 50997996

1208076-97-4

Structural Information

Molecular Formula
C7H5BrClFO2S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)Cl)F)Br
InChI
InChI=1S/C7H5BrClFO2S/c1-4-2-5(8)6(10)3-7(4)13(9,11)12/h2-3H,1H3
InChIKey
AFFPJHQMSGQUNK-UHFFFAOYSA-N
Compound name
4-bromo-5-fluoro-2-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.88663 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.89391 136.6
[M+Na]+ 308.87585 152.6
[M-H]- 284.87935 143.3
[M+NH4]+ 303.92045 158.4
[M+K]+ 324.84979 138.9
[M+H-H2O]+ 268.88389 138.0
[M+HCOO]- 330.88483 148.4
[M+CH3COO]- 344.90048 191.7
[M+Na-2H]- 306.86130 142.4
[M]+ 285.88608 159.2
[M]- 285.88718 159.2
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.