CID 13261362

Ethyl 5-cyano-1-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₂

SMILES

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

InChI

InChI=1S/C13H13N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3

InChIKey

ZZICNVQVMFXDEA-UHFFFAOYSA-N

Compound name

ethyl 3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.10077 Da
Monoisotopic Mass: 2.0
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]+	244.108046	153.4
[M+Na]+	266.089988	162.8
[M-H]-	242.093494	155.9
[M+NH4]+	261.134593	167.7
[M+K]+	282.063928	158.8
[M+H-H2O]+	226.098030	137.9
[M+HCOO]-	288.098971	170.7
[M+CH3COO]-	302.114621	202.6
[M+Na-2H]-	264.075436	155.5
[M]+	243.10022142	149.0
[M]-	243.10131858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe