CID 165646720

2751620-29-6

Structural Information

Molecular Formula
C8H6BrFO5S
SMILES
C1=C(C=C(C=C1OS(=O)(=O)F)Br)CC(=O)O
InChI
InChI=1S/C8H6BrFO5S/c9-6-1-5(3-8(11)12)2-7(4-6)15-16(10,13)14/h1-2,4H,3H2,(H,11,12)
InChIKey
HYNPTPGBXJXZEU-UHFFFAOYSA-N
Compound name
2-(3-bromo-5-fluorosulfonyloxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.91034 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.91762 145.4
[M+Na]+ 334.89956 157.9
[M-H]- 310.90306 149.8
[M+NH4]+ 329.94416 163.7
[M+K]+ 350.87350 146.3
[M+H-H2O]+ 294.90760 145.0
[M+HCOO]- 356.90854 159.4
[M+CH3COO]- 370.92419 193.4
[M+Na-2H]- 332.88501 150.4
[M]+ 311.90979 167.1
[M]- 311.91089 167.1
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.