CID 154699770

Ns00117505

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₄S

SMILES

CCCCC1=NC2=C(C=NN2C(=C1)N)OS(=O)(=O)O

InChI

InChI=1S/C10H14N4O4S/c1-2-3-4-7-5-9(11)14-10(13-7)8(6-12-14)18-19(15,16)17/h5-6H,2-4,11H2,1H3,(H,15,16,17)

InChIKey

LQIGRWPKNKBXFP-UHFFFAOYSA-N

Compound name

(7-amino-5-butylpyrazolo[1,5-a]pyrimidin-3-yl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.07358 Da
Monoisotopic Mass: 0.8
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]+	287.080856	161.8
[M+Na]+	309.062798	173.1
[M-H]-	285.066304	162.1
[M+NH4]+	304.107403	176.3
[M+K]+	325.036738	169.0
[M+H-H2O]+	269.070840	155.2
[M+HCOO]-	331.071781	177.5
[M+CH3COO]-	345.087431	196.1
[M+Na-2H]-	307.048246	166.2
[M]+	286.07303142	168.2
[M]-	286.07412858	168.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.