CID 1092976

4-(pyrrolidin-1-ylmethyl)benzoic acid

Structural Information

Molecular Formula
C12H15NO2
SMILES
C1CCN(C1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H15NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15)
InChIKey
DOEIPZUTRVMWAB-UHFFFAOYSA-N
Compound name
4-(pyrrolidin-1-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

205.11028 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.117556 146.1
[M+Na]+ 228.099498 151.8
[M-H]- 204.103004 149.6
[M+NH4]+ 223.144103 164.4
[M+K]+ 244.073438 148.9
[M+H-H2O]+ 188.107540 138.9
[M+HCOO]- 250.108481 165.8
[M+CH3COO]- 264.124131 181.8
[M+Na-2H]- 226.084946 148.3
[M]+ 205.10973142 142.9
[M]- 205.11082858 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe