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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.12958	175.1
[M+Na]+	351.11152	184.5
[M-H]-	327.11502	179.4
[M+NH4]+	346.15612	187.0
[M+K]+	367.08546	178.5
[M+H-H2O]+	311.11956	165.0
[M+HCOO]-	373.12050	194.0
[M+CH3COO]-	387.13615	204.9
[M+Na-2H]-	349.09697	175.7
[M]+	328.12175	176.3
[M]-	328.12285	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe