CID 134587323

2229861-17-8

Structural Information

Molecular Formula
C14H13ClF3N3O3
SMILES
CC(C)(COC1=NN(C=C1)C2=NC(=C(C=C2)C(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C14H13ClF3N3O3/c1-13(2,14(16,17)18)7-24-10-5-6-21(20-10)9-4-3-8(12(22)23)11(15)19-9/h3-6H,7H2,1-2H3,(H,22,23)
InChIKey
IHSUNZLVJQDZGP-UHFFFAOYSA-N
Compound name
2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

363.05975 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06703 176.1
[M+Na]+ 386.04897 186.0
[M-H]- 362.05247 174.7
[M+NH4]+ 381.09357 186.7
[M+K]+ 402.02291 180.8
[M+H-H2O]+ 346.05701 165.8
[M+HCOO]- 408.05795 184.4
[M+CH3COO]- 422.07360 209.1
[M+Na-2H]- 384.03442 177.9
[M]+ 363.05920 177.2
[M]- 363.06030 177.2
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