CID 118430649

1644156-94-4

Structural Information

Molecular Formula
C17H16F2N4O2
SMILES
CC1=C(C(=NN1C2=NC=CC=N2)OC(C)C)OC3=C(C=CC=C3F)F
InChI
InChI=1S/C17H16F2N4O2/c1-10(2)24-16-14(25-15-12(18)6-4-7-13(15)19)11(3)23(22-16)17-20-8-5-9-21-17/h4-10H,1-3H3
InChIKey
QXKOHUDKALOLDU-UHFFFAOYSA-N
Compound name
2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

346.12415 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13143 179.0
[M+Na]+ 369.11337 189.6
[M-H]- 345.11687 182.1
[M+NH4]+ 364.15797 188.7
[M+K]+ 385.08731 184.1
[M+H-H2O]+ 329.12141 166.1
[M+HCOO]- 391.12235 196.1
[M+CH3COO]- 405.13800 213.6
[M+Na-2H]- 367.09882 179.0
[M]+ 346.12360 181.3
[M]- 346.12470 181.3
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