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
(1R,3R)-3-(3-chloropyridin-4-yl)-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]+ 226.06293 144.8
[M+Na]+ 248.04487 156.6
[M-H]- 224.04837 150.4
[M+NH4]+ 243.08947 159.6
[M+K]+ 264.01881 152.1
[M+H-H2O]+ 208.05291 139.9
[M+HCOO]- 270.05385 161.4
[M+CH3COO]- 284.06950 189.8
[M+Na-2H]- 246.03032 149.4
[M]+ 225.05510 150.1
[M]- 225.05620 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.