CID 65543613

Ethyl 3-bromo-5-(chlorosulfonyl)-2-methylbenzoate

Structural Information

Molecular Formula
C10H10BrClO4S
SMILES
CCOC(=O)C1=C(C(=CC(=C1)S(=O)(=O)Cl)Br)C
InChI
InChI=1S/C10H10BrClO4S/c1-3-16-10(13)8-4-7(17(12,14)15)5-9(11)6(8)2/h4-5H,3H2,1-2H3
InChIKey
GNIMCQYKRSWDOK-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-5-chlorosulfonyl-2-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]+ 340.92446 150.7
[M+Na]+ 362.90640 165.0
[M-H]- 338.90990 158.3
[M+NH4]+ 357.95100 170.3
[M+K]+ 378.88034 152.1
[M+H-H2O]+ 322.91444 152.3
[M+HCOO]- 384.91538 162.2
[M+CH3COO]- 398.93103 200.8
[M+Na-2H]- 360.89185 155.1
[M]+ 339.91663 176.8
[M]- 339.91773 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.