CID 96680

89193-16-8

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

InChIKey

XYIOIOHRWLZCDM-UHFFFAOYSA-N

Compound name

ethyl 5-methyl-1-phenylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 47
Patents: 230.10553 Da
Monoisotopic Mass: 2.5
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]+	231.11281	151.0
[M+Na]+	253.09475	159.8
[M-H]-	229.09825	155.5
[M+NH4]+	248.13935	168.2
[M+K]+	269.06869	157.0
[M+H-H2O]+	213.10279	142.7
[M+HCOO]-	275.10373	173.5
[M+CH3COO]-	289.11938	189.9
[M+Na-2H]-	251.08020	154.4
[M]+	230.10498	153.7
[M]-	230.10608	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe