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]+ 292.94778 142.6
[M+Na]+ 314.92972 155.8
[M-H]- 290.93322 148.6
[M+NH4]+ 309.97432 162.1
[M+K]+ 330.90366 143.9
[M+H-H2O]+ 274.93776 143.3
[M+HCOO]- 336.93870 157.1
[M+CH3COO]- 350.95435 192.8
[M+Na-2H]- 312.91517 147.0
[M]+ 291.93995 164.8
[M]- 291.94105 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