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]+ 226.062926 147.9
[M+Na]+ 248.044868 155.8
[M-H]- 224.048374 151.9
[M+NH4]+ 243.089473 166.6
[M+K]+ 264.018808 151.3
[M+H-H2O]+ 208.052910 141.7
[M+HCOO]- 270.053851 163.4
[M+CH3COO]- 284.069501 183.8
[M+Na-2H]- 246.030316 149.4
[M]+ 225.05510142 146.8
[M]- 225.05619858 146.8
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.