CID 122236153

4-bromo-3-(fluorosulfonyl)-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H6BrFO4S
SMILES
CC1=CC(=CC(=C1Br)S(=O)(=O)F)C(=O)O
InChI
InChI=1S/C8H6BrFO4S/c1-4-2-5(8(11)12)3-6(7(4)9)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKey
SHBOSUQUFZCRLE-UHFFFAOYSA-N
Compound name
4-bromo-3-fluorosulfonyl-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.9154 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.92268 141.8
[M+Na]+ 318.90462 155.3
[M-H]- 294.90812 146.6
[M+NH4]+ 313.94922 161.0
[M+K]+ 334.87856 143.2
[M+H-H2O]+ 278.91266 141.7
[M+HCOO]- 340.91360 155.5
[M+CH3COO]- 354.92925 192.5
[M+Na-2H]- 316.89007 146.0
[M]+ 295.91485 162.5
[M]- 295.91595 162.5
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.