CID 45357699

4-bromo-3-(chlorosulfonyl)-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H6BrClO4S
SMILES
CC1=CC(=CC(=C1Br)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C8H6BrClO4S/c1-4-2-5(8(11)12)3-6(7(4)9)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKey
WKVPXUFUECCEED-UHFFFAOYSA-N
Compound name
4-bromo-3-chlorosulfonyl-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

311.88586 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.893136 142.2
[M+Na]+ 334.875078 156.7
[M-H]- 310.878584 148.7
[M+NH4]+ 329.919683 162.0
[M+K]+ 350.849018 143.3
[M+H-H2O]+ 294.883120 144.3
[M+HCOO]- 356.884061 152.9
[M+CH3COO]- 370.899711 193.5
[M+Na-2H]- 332.860526 147.1
[M]+ 311.88531142 165.9
[M]- 311.88640858 165.9
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

patents stripe