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]+ 312.89314 142.2
[M+Na]+ 334.87508 156.7
[M-H]- 310.87858 148.7
[M+NH4]+ 329.91968 162.0
[M+K]+ 350.84902 143.3
[M+H-H2O]+ 294.88312 144.3
[M+HCOO]- 356.88406 152.9
[M+CH3COO]- 370.89971 193.5
[M+Na-2H]- 332.86053 147.1
[M]+ 311.88531 165.9
[M]- 311.88641 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