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

17
Patents

219.12593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 149.4
[M+Na]+ 242.115148 156.7
[M-H]- 218.118654 153.6
[M+NH4]+ 237.159753 169.6
[M+K]+ 258.089088 153.8
[M+H-H2O]+ 202.123190 143.2
[M+HCOO]- 264.124131 168.9
[M+CH3COO]- 278.139781 185.5
[M+Na-2H]- 240.100596 151.6
[M]+ 219.12538142 147.3
[M]- 219.12647858 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