CID 28753486

4-(4-bromobenzenesulfonyl)butanoic acid

Structural Information

Molecular Formula
C10H11BrO4S
SMILES
C1=CC(=CC=C1S(=O)(=O)CCCC(=O)O)Br
InChI
InChI=1S/C10H11BrO4S/c11-8-3-5-9(6-4-8)16(14,15)7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKey
NXYDVIQFLBLHLO-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)sulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.95615 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.96343 149.3
[M+Na]+ 328.94537 160.6
[M-H]- 304.94887 154.5
[M+NH4]+ 323.98997 167.8
[M+K]+ 344.91931 148.4
[M+H-H2O]+ 288.95341 149.6
[M+HCOO]- 350.95435 163.6
[M+CH3COO]- 364.97000 193.3
[M+Na-2H]- 326.93082 154.3
[M]+ 305.95560 171.1
[M]- 305.95670 171.1
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.