CID 22730553

4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC1(CCN(C1)C2=CC=C(C=C2)C(=O)O)C
InChI
InChI=1S/C13H17NO2/c1-13(2)7-8-14(9-13)11-5-3-10(4-6-11)12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKey
KFKIEJWFAOYELQ-UHFFFAOYSA-N
Compound name
4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

219.12593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 150.6
[M+Na]+ 242.11515 161.7
[M+NH4]+ 237.15975 159.8
[M+K]+ 258.08909 156.0
[M-H]- 218.11865 152.7
[M+Na-2H]- 240.10060 157.6
[M]+ 219.12538 152.7
[M]- 219.12648 152.7
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