CID 569570

Maybridge3_000543

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂

SMILES

CC1=NN(C(=C1)OC(=O)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C17H14N2O2/c1-13-12-16(19(18-13)15-10-6-3-7-11-15)21-17(20)14-8-4-2-5-9-14/h2-12H,1H3

InChIKey

YVVNCZNGWZHOGZ-UHFFFAOYSA-N

Compound name

(5-methyl-2-phenylpyrazol-3-yl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 278.10553 Da
Monoisotopic Mass: 4.0
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]+	279.112806	163.4
[M+Na]+	301.094748	171.6
[M-H]-	277.098254	171.0
[M+NH4]+	296.139353	177.9
[M+K]+	317.068688	167.2
[M+H-H2O]+	261.102790	153.6
[M+HCOO]-	323.103731	185.8
[M+CH3COO]-	337.119381	175.4
[M+Na-2H]-	299.080196	166.9
[M]+	278.10498142	164.8
[M]-	278.10607858	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe