CID 71282644

Chembl3407922

Structural Information

Molecular Formula
C14H11ClN2O3
SMILES
C1CC1OC2=C(C=C(C=C2)C3=CC(=NC=N3)C(=O)O)Cl
InChI
InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
InChIKey
UPKQDTLLVVTZQT-UHFFFAOYSA-N
Compound name
6-(3-chloro-4-cyclopropyloxyphenyl)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

39
Patents

290.0458 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.053076 162.9
[M+Na]+ 313.035018 173.7
[M-H]- 289.038524 169.3
[M+NH4]+ 308.079623 171.1
[M+K]+ 329.008958 167.5
[M+H-H2O]+ 273.043060 154.4
[M+HCOO]- 335.044001 179.1
[M+CH3COO]- 349.059651 199.4
[M+Na-2H]- 311.020466 166.8
[M]+ 290.04525142 168.0
[M]- 290.04634858 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe