CID 59662653

2-(4-chlorobenzenesulfonyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
CC(C)(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H11ClO4S/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
GVSUJMAIHNUEDZ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfonyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

262.00665 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.013926 151.0
[M+Na]+ 284.995868 160.0
[M-H]- 260.999374 154.2
[M+NH4]+ 280.040473 168.5
[M+K]+ 300.969808 155.9
[M+H-H2O]+ 245.003910 147.3
[M+HCOO]- 307.004851 161.4
[M+CH3COO]- 321.020501 187.7
[M+Na-2H]- 282.981316 155.1
[M]+ 262.00610142 156.0
[M]- 262.00719858 156.0
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

patents stripe