CID 206767

Benzenesulfonic acid, p-bromo-, 2-pentyl ester

Structural Information

Molecular Formula
C11H15BrO3S
SMILES
CCC(CC)OS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H15BrO3S/c1-3-10(4-2)15-16(13,14)11-7-5-9(12)6-8-11/h5-8,10H,3-4H2,1-2H3
InChIKey
LCTUSXSKTRDINC-UHFFFAOYSA-N
Compound name
pentan-3-yl 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.99252 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.99980 151.6
[M+Na]+ 328.98174 163.0
[M-H]- 304.98524 158.1
[M+NH4]+ 324.02634 171.1
[M+K]+ 344.95568 151.6
[M+H-H2O]+ 288.98978 151.8
[M+HCOO]- 350.99072 166.7
[M+CH3COO]- 365.00637 197.3
[M+Na-2H]- 326.96719 156.4
[M]+ 305.99197 174.9
[M]- 305.99307 174.9
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.