CID 138987339

Rac-(1r,3r)-3-(3-chloropyridin-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
CC1([C@@H]([C@H]1C(=O)O)C2=C(C=NC=C2)Cl)C
InChI
InChI=1S/C11H12ClNO2/c1-11(2)8(9(11)10(14)15)6-3-4-13-5-7(6)12/h3-5,8-9H,1-2H3,(H,14,15)/t8-,9+/m1/s1
InChIKey
JLBPTHNSZBIABU-BDAKNGLRSA-N
Compound name
trans-(1R,3R)-3-(3-chloro-4-pyridinyl)-2,2-dimethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.05565 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.062926 144.8
[M+Na]+ 248.044868 156.6
[M-H]- 224.048374 150.4
[M+NH4]+ 243.089473 159.6
[M+K]+ 264.018808 152.1
[M+H-H2O]+ 208.052910 139.9
[M+HCOO]- 270.053851 161.4
[M+CH3COO]- 284.069501 189.8
[M+Na-2H]- 246.030316 149.4
[M]+ 225.05510142 150.1
[M]- 225.05619858 150.1
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

No patent data available for this compound.