CID 75412271

1061617-77-3

Structural Information

Molecular Formula
C9H8BrClO4S
SMILES
COC(=O)C1=CC(=C(C=C1)CS(=O)(=O)Cl)Br
InChI
InChI=1S/C9H8BrClO4S/c1-15-9(12)6-2-3-7(8(10)4-6)5-16(11,13)14/h2-4H,5H2,1H3
InChIKey
HJVXLONUETUAED-UHFFFAOYSA-N
Compound name
methyl 3-bromo-4-(chlorosulfonylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.90152 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.90880 147.3
[M+Na]+ 348.89074 161.3
[M-H]- 324.89424 154.7
[M+NH4]+ 343.93534 167.1
[M+K]+ 364.86468 148.5
[M+H-H2O]+ 308.89878 148.9
[M+HCOO]- 370.89972 159.2
[M+CH3COO]- 384.91537 196.9
[M+Na-2H]- 346.87619 152.7
[M]+ 325.90097 172.7
[M]- 325.90207 172.7
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.