CID 154814257

2551117-51-0

Structural Information

Molecular Formula
C8H6BrClO5S
SMILES
COC1=C(C=C(C(=C1)Br)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C8H6BrClO5S/c1-15-6-3-5(9)4(8(11)12)2-7(6)16(10,13)14/h2-3H,1H3,(H,11,12)
InChIKey
IDDHZHRJIODWES-UHFFFAOYSA-N
Compound name
2-bromo-5-chlorosulfonyl-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.88077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.88805 144.6
[M+Na]+ 350.86999 158.8
[M-H]- 326.87349 151.0
[M+NH4]+ 345.91459 163.6
[M+K]+ 366.84393 145.9
[M+H-H2O]+ 310.87803 146.4
[M+HCOO]- 372.87897 155.4
[M+CH3COO]- 386.89462 195.6
[M+Na-2H]- 348.85544 149.7
[M]+ 327.88022 169.5
[M]- 327.88132 169.5
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.