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

1
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

patents stripe