CID 43381752

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

Structural Information

Molecular Formula
C10H10BrClO5S
SMILES
CCOC(=O)C1=CC(=C(C(=C1)Br)OC)S(=O)(=O)Cl
InChI
InChI=1S/C10H10BrClO5S/c1-3-17-10(13)6-4-7(11)9(16-2)8(5-6)18(12,14)15/h4-5H,3H2,1-2H3
InChIKey
OUNCQJNECXLVNL-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-5-chlorosulfonyl-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.91208 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.91936 153.2
[M+Na]+ 378.90130 167.1
[M-H]- 354.90480 160.6
[M+NH4]+ 373.94590 171.9
[M+K]+ 394.87524 154.8
[M+H-H2O]+ 338.90934 154.5
[M+HCOO]- 400.91028 164.8
[M+CH3COO]- 414.92593 202.7
[M+Na-2H]- 376.88675 157.8
[M]+ 355.91153 180.5
[M]- 355.91263 180.5
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.