CID 3079077

124330-05-8

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CCOC(=O)N1C(CC=N1)C2=CC=CC=C2

InChI

InChI=1S/C12H14N2O2/c1-2-16-12(15)14-11(8-9-13-14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3

InChIKey

PJLJTYCTXHSVAA-UHFFFAOYSA-N

Compound name

ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 218.10553 Da
Monoisotopic Mass: 1.5
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]+	219.112806	148.5
[M+Na]+	241.094748	155.9
[M-H]-	217.098254	152.5
[M+NH4]+	236.139353	165.9
[M+K]+	257.068688	153.6
[M+H-H2O]+	201.102790	140.1
[M+HCOO]-	263.103731	170.0
[M+CH3COO]-	277.119381	185.5
[M+Na-2H]-	239.080196	152.1
[M]+	218.10498142	149.0
[M]-	218.10607858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe