CID 71757965

2,4-dibromo-5-(chlorosulfonyl)benzoic acid

Structural Information

Molecular Formula
C7H3Br2ClO4S
SMILES
C1=C(C(=CC(=C1S(=O)(=O)Cl)Br)Br)C(=O)O
InChI
InChI=1S/C7H3Br2ClO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey
LQYPWHNQYGXWFH-UHFFFAOYSA-N
Compound name
2,4-dibromo-5-chlorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.78073 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.78801 136.6
[M+Na]+ 398.76995 150.2
[M-H]- 374.77345 143.5
[M+NH4]+ 393.81455 154.3
[M+K]+ 414.74389 132.4
[M+H-H2O]+ 358.77799 146.0
[M+HCOO]- 420.77893 144.1
[M+CH3COO]- 434.79458 207.0
[M+Na-2H]- 396.75540 142.5
[M]+ 375.78018 174.1
[M]- 375.78128 174.1
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.