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]+ 291.05308 162.9
[M+Na]+ 313.03502 173.7
[M-H]- 289.03852 169.3
[M+NH4]+ 308.07962 171.1
[M+K]+ 329.00896 167.5
[M+H-H2O]+ 273.04306 154.4
[M+HCOO]- 335.04400 179.1
[M+CH3COO]- 349.05965 199.4
[M+Na-2H]- 311.02047 166.8
[M]+ 290.04525 168.0
[M]- 290.04635 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.