CID 203735

P-326

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

CC1=NN(C(=C1)OCC2CO2)C3=CC=CC=C3

InChI

InChI=1S/C13H14N2O2/c1-10-7-13(17-9-12-8-16-12)15(14-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3

InChIKey

HFIKTDAWTDZAEU-UHFFFAOYSA-N

Compound name

3-methyl-5-(oxiran-2-ylmethoxy)-1-phenylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 230.10553 Da
Monoisotopic Mass: 2.3
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]+	231.112806	153.3
[M+Na]+	253.094748	164.1
[M-H]-	229.098254	162.0
[M+NH4]+	248.139353	164.4
[M+K]+	269.068688	161.2
[M+H-H2O]+	213.102790	144.7
[M+HCOO]-	275.103731	176.0
[M+CH3COO]-	289.119381	166.2
[M+Na-2H]-	251.080196	158.4
[M]+	230.10498142	158.8
[M]-	230.10607858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe