CID 2119874

2-chloro-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C11H12ClNO4S
SMILES
C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H12ClNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
SVUWNNIOERGNJG-UHFFFAOYSA-N
Compound name
2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

289.01755 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.02483 161.0
[M+Na]+ 312.00677 171.2
[M+NH4]+ 307.05137 167.5
[M+K]+ 327.98071 166.8
[M-H]- 288.01027 161.2
[M+Na-2H]- 309.99222 165.0
[M]+ 289.01700 163.0
[M]- 289.01810 163.0
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