CID 90235879

Chembl4218173

Structural Information

Molecular Formula
C16H19FN2O3
SMILES
CC1=C(C(=NN1)C)CCCOC2=C(C=CC(=C2)C(=O)OC)F
InChI
InChI=1S/C16H19FN2O3/c1-10-13(11(2)19-18-10)5-4-8-22-15-9-12(16(20)21-3)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKey
YETRJHDLKRPHGN-UHFFFAOYSA-N
Compound name
methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

79
Patents

306.13797 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14525 173.7
[M+Na]+ 329.12719 184.8
[M+NH4]+ 324.17179 178.6
[M+K]+ 345.10113 180.9
[M-H]- 305.13069 173.2
[M+Na-2H]- 327.11264 177.7
[M]+ 306.13742 174.8
[M]- 306.13852 174.8
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