CID 104296404

Ethyl 4-bromo-3-(chlorosulfonyl)-5-methylbenzoate

Structural Information

Molecular Formula
C10H10BrClO4S
SMILES
CCOC(=O)C1=CC(=C(C(=C1)C)Br)S(=O)(=O)Cl
InChI
InChI=1S/C10H10BrClO4S/c1-3-16-10(13)7-4-6(2)9(11)8(5-7)17(12,14)15/h4-5H,3H2,1-2H3
InChIKey
QNGFZMBNQKGMAH-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.91718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.924456 150.7
[M+Na]+ 362.906398 165.0
[M-H]- 338.909904 158.3
[M+NH4]+ 357.951003 170.3
[M+K]+ 378.880338 152.1
[M+H-H2O]+ 322.914440 152.3
[M+HCOO]- 384.915381 162.2
[M+CH3COO]- 398.931031 200.8
[M+Na-2H]- 360.891846 155.1
[M]+ 339.91663142 176.8
[M]- 339.91772858 176.8
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

No patent data available for this compound.