CID 54593397

3-cyano-4-(pyrrolidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
C1CCN(C1)C2=C(C=C(C=C2)C(=O)O)C#N
InChI
InChI=1S/C12H12N2O2/c13-8-10-7-9(12(15)16)3-4-11(10)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKey
CZKUWDUKUYKZFL-UHFFFAOYSA-N
Compound name
3-cyano-4-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

216.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 149.3
[M+Na]+ 239.07909 158.2
[M-H]- 215.08259 152.1
[M+NH4]+ 234.12369 165.3
[M+K]+ 255.05303 153.5
[M+H-H2O]+ 199.08713 135.5
[M+HCOO]- 261.08807 165.6
[M+CH3COO]- 275.10372 196.1
[M+Na-2H]- 237.06454 150.6
[M]+ 216.08932 141.5
[M]- 216.09042 141.5
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