CID 47003218

2-(4-bromobenzenesulfonyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H11BrO4S
SMILES
CC(C)(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C10H11BrO4S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey
RSQKRUYZPIALKA-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.95615 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.96343 149.8
[M+Na]+ 328.94537 161.3
[M-H]- 304.94887 155.2
[M+NH4]+ 323.98997 168.3
[M+K]+ 344.91931 149.6
[M+H-H2O]+ 288.95341 150.5
[M+HCOO]- 350.95435 162.6
[M+CH3COO]- 364.97000 193.7
[M+Na-2H]- 326.93082 155.7
[M]+ 305.95560 171.0
[M]- 305.95670 171.0
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

No patent data available for this compound.