CID 838566

3-(4-bromobenzenesulfonyl)propanoic acid

Structural Information

Molecular Formula
C9H9BrO4S
SMILES
C1=CC(=CC=C1S(=O)(=O)CCC(=O)O)Br
InChI
InChI=1S/C9H9BrO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
VIZYBBUNMITQFV-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

22
Patents

291.9405 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.94778 144.8
[M+Na]+ 314.92972 156.5
[M-H]- 290.93322 150.2
[M+NH4]+ 309.97432 163.9
[M+K]+ 330.90366 144.6
[M+H-H2O]+ 274.93776 145.3
[M+HCOO]- 336.93870 159.4
[M+CH3COO]- 350.95435 190.5
[M+Na-2H]- 312.91517 150.4
[M]+ 291.93995 166.3
[M]- 291.94105 166.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe