CID 656964

89193-18-0

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

CCOC(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C

InChI

InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

InChIKey

BUIZDUYEIRRDAV-UHFFFAOYSA-N

Compound name

ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 21
Patents: 244.12119 Da
Monoisotopic Mass: 3.1
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]+	245.12847	155.2
[M+Na]+	267.11041	164.5
[M-H]-	243.11391	160.0
[M+NH4]+	262.15501	172.2
[M+K]+	283.08435	161.6
[M+H-H2O]+	227.11845	147.1
[M+HCOO]-	289.11939	177.4
[M+CH3COO]-	303.13504	194.1
[M+Na-2H]-	265.09586	157.4
[M]+	244.12064	158.8
[M]-	244.12174	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe