CID 122236026

3-bromo-4-(fluorosulfonyl)benzoic acid

Structural Information

Molecular Formula
C7H4BrFO4S
SMILES
C1=CC(=C(C=C1C(=O)O)Br)S(=O)(=O)F
InChI
InChI=1S/C7H4BrFO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKey
BXXKIEXNNBQETA-UHFFFAOYSA-N
Compound name
3-bromo-4-fluorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.89978 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.90706 138.3
[M+Na]+ 304.88900 151.5
[M-H]- 280.89250 143.0
[M+NH4]+ 299.93360 157.8
[M+K]+ 320.86294 139.6
[M+H-H2O]+ 264.89704 138.3
[M+HCOO]- 326.89798 152.5
[M+CH3COO]- 340.91363 188.5
[M+Na-2H]- 302.87445 143.6
[M]+ 281.89923 158.4
[M]- 281.90033 158.4
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.