CID 730746

370853-17-1

Structural Information

Molecular Formula
C18H17FN2O3
SMILES
CCOC1=CC(=C(C=C1)C2=NNC(=C2OC3=CC=C(C=C3)F)C)O
InChI
InChI=1S/C18H17FN2O3/c1-3-23-14-8-9-15(16(22)10-14)17-18(11(2)20-21-17)24-13-6-4-12(19)5-7-13/h4-10,22H,3H2,1-2H3,(H,20,21)
InChIKey
QMLHLGNSIVKBDE-UHFFFAOYSA-N
Compound name
5-ethoxy-2-[4-(4-fluorophenoxy)-5-methyl-1H-pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

328.1223 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12958 179.2
[M+Na]+ 351.11152 192.9
[M+NH4]+ 346.15612 185.0
[M+K]+ 367.08546 187.8
[M-H]- 327.11502 181.6
[M+Na-2H]- 349.09697 186.3
[M]+ 328.12175 181.7
[M]- 328.12285 181.7
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