CID 155970470

Methyl3-bromo-2-fluoro-5-sulfamoylbenzoate

Structural Information

Molecular Formula
C8H7BrFNO4S
SMILES
COC(=O)C1=C(C(=CC(=C1)S(=O)(=O)N)Br)F
InChI
InChI=1S/C8H7BrFNO4S/c1-15-8(12)5-2-4(16(11,13)14)3-6(9)7(5)10/h2-3H,1H3,(H2,11,13,14)
InChIKey
LWBSPAACUGBNDH-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.92633 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.93361 146.3
[M+Na]+ 333.91555 159.2
[M-H]- 309.91905 151.6
[M+NH4]+ 328.96015 164.9
[M+K]+ 349.88949 147.2
[M+H-H2O]+ 293.92359 145.0
[M+HCOO]- 355.92453 161.6
[M+CH3COO]- 369.94018 198.4
[M+Na-2H]- 331.90100 150.2
[M]+ 310.92578 166.8
[M]- 310.92688 166.8
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.