CID 167740941

Ethyl 5,7-dimethyl-2-(2-methylpropyl)-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate

Structural Information

Molecular Formula

C₂₁H₂₅N₃O₂

SMILES

CCOC(=O)C1=C(N2C(=C(C(=N2)CC(C)C)C3=CC=CC=C3)N=C1C)C

InChI

InChI=1S/C21H25N3O2/c1-6-26-21(25)18-14(4)22-20-19(16-10-8-7-9-11-16)17(12-13(2)3)23-24(20)15(18)5/h7-11,13H,6,12H2,1-5H3

InChIKey

YZUAOXSNOPZESG-UHFFFAOYSA-N

Compound name

ethyl 5,7-dimethyl-2-(2-methylpropyl)-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.19467 Da
Monoisotopic Mass: 4.6
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]+	352.201946	187.7
[M+Na]+	374.183888	197.5
[M-H]-	350.187394	192.3
[M+NH4]+	369.228493	200.1
[M+K]+	390.157828	192.3
[M+H-H2O]+	334.191930	177.9
[M+HCOO]-	396.192871	206.1
[M+CH3COO]-	410.208521	218.3
[M+Na-2H]-	372.169336	187.2
[M]+	351.19412142	194.4
[M]-	351.19521858	194.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.