CID 43436744

Methyl 2-bromo-5-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C8H6BrClO4S
SMILES
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)Cl)Br
InChI
InChI=1S/C8H6BrClO4S/c1-14-8(11)6-4-5(15(10,12)13)2-3-7(6)9/h2-4H,1H3
InChIKey
VTKLAUKULKOFHH-UHFFFAOYSA-N
Compound name
methyl 2-bromo-5-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

311.88586 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.89314 142.7
[M+Na]+ 334.87508 157.1
[M-H]- 310.87858 150.4
[M+NH4]+ 329.91968 163.1
[M+K]+ 350.84902 144.6
[M+H-H2O]+ 294.88312 144.6
[M+HCOO]- 356.88406 154.9
[M+CH3COO]- 370.89971 194.1
[M+Na-2H]- 332.86053 148.7
[M]+ 311.88531 167.8
[M]- 311.88641 167.8
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