CID 81557397

3-chloro-5-(pyrrolidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
C1CCN(C1)C2=CC(=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C11H12ClNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h5-7H,1-4H2,(H,14,15)
InChIKey
MGRJHRUPNPCCPR-UHFFFAOYSA-N
Compound name
3-chloro-5-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.05565 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06293 147.2
[M+Na]+ 248.04487 159.4
[M+NH4]+ 243.08947 155.5
[M+K]+ 264.01881 155.0
[M-H]- 224.04837 149.4
[M+Na-2H]- 246.03032 153.2
[M]+ 225.05510 149.7
[M]- 225.05620 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.