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]+ 217.097146 149.3
[M+Na]+ 239.079088 158.2
[M-H]- 215.082594 152.1
[M+NH4]+ 234.123693 165.3
[M+K]+ 255.053028 153.5
[M+H-H2O]+ 199.087130 135.5
[M+HCOO]- 261.088071 165.6
[M+CH3COO]- 275.103721 196.1
[M+Na-2H]- 237.064536 150.6
[M]+ 216.08932142 141.5
[M]- 216.09041858 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