CID 67458229

3-bromo-5-methanesulfonyl-2-methylbenzoic acid

Structural Information

Molecular Formula
C9H9BrO4S
SMILES
CC1=C(C=C(C=C1Br)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C9H9BrO4S/c1-5-7(9(11)12)3-6(4-8(5)10)15(2,13)14/h3-4H,1-2H3,(H,11,12)
InChIKey
KSFFGBGHLZUDKW-UHFFFAOYSA-N
Compound name
3-bromo-2-methyl-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

291.9405 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.947776 142.6
[M+Na]+ 314.929718 155.8
[M-H]- 290.933224 148.6
[M+NH4]+ 309.974323 162.1
[M+K]+ 330.903658 143.9
[M+H-H2O]+ 274.937760 143.3
[M+HCOO]- 336.938701 157.1
[M+CH3COO]- 350.954351 192.8
[M+Na-2H]- 312.915166 147.0
[M]+ 291.93995142 164.8
[M]- 291.94104858 164.8
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

patents stripe