CID 2739087

175205-43-3

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
CC(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
NPUIQANQRDIHLU-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

170
Patents

262.00665 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.01393 150.4
[M+Na]+ 284.99587 158.8
[M-H]- 260.99937 153.4
[M+NH4]+ 280.04047 167.8
[M+K]+ 300.96981 154.7
[M+H-H2O]+ 245.00391 146.3
[M+HCOO]- 307.00485 161.3
[M+CH3COO]- 321.02050 188.2
[M+Na-2H]- 282.98132 152.4
[M]+ 262.00610 155.3
[M]- 262.00720 155.3
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.