CID 72211567

1060814-48-3

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₃

SMILES

CC(C)(C)OC(=O)N1CCN2C(=C(C=N2)C=O)C1

InChI

InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-4-5-15-10(7-14)9(8-16)6-13-15/h6,8H,4-5,7H2,1-3H3

InChIKey

JJRPPUNSXQODHU-UHFFFAOYSA-N

Compound name

tert-butyl 3-formyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 251.127 Da
Monoisotopic Mass: 0.1
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]+	252.134276	159.4
[M+Na]+	274.116218	167.3
[M-H]-	250.119724	159.8
[M+NH4]+	269.160823	175.6
[M+K]+	290.090158	165.6
[M+H-H2O]+	234.124260	152.0
[M+HCOO]-	296.125201	175.1
[M+CH3COO]-	310.140851	192.6
[M+Na-2H]-	272.101666	162.8
[M]+	251.12645142	160.9
[M]-	251.12754858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe