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 149.4
[M+Na]+ 242.11515 156.7
[M-H]- 218.11865 153.6
[M+NH4]+ 237.15975 169.6
[M+K]+ 258.08909 153.8
[M+H-H2O]+ 202.12319 143.2
[M+HCOO]- 264.12413 168.9
[M+CH3COO]- 278.13978 185.5
[M+Na-2H]- 240.10060 151.6
[M]+ 219.12538 147.3
[M]- 219.12648 147.3
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