CID 510939

Chembl117385

Structural Information

Molecular Formula

C₁₁H₁₅N₅O

SMILES

CCCCC1=NN2C(=O)C(=C(N=C2N=N1)C)C

InChI

InChI=1S/C11H15N5O/c1-4-5-6-9-13-14-11-12-8(3)7(2)10(17)16(11)15-9/h4-6H2,1-3H3

InChIKey

SKUDEHCVGGDSSC-UHFFFAOYSA-N

Compound name

3-butyl-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 233.12766 Da
Monoisotopic Mass: 2.1
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]+	234.13494	156.9
[M+Na]+	256.11688	169.0
[M-H]-	232.12038	155.3
[M+NH4]+	251.16148	169.8
[M+K]+	272.09082	164.2
[M+H-H2O]+	216.12492	147.3
[M+HCOO]-	278.12586	174.0
[M+CH3COO]-	292.14151	194.9
[M+Na-2H]-	254.10233	163.9
[M]+	233.12711	160.9
[M]-	233.12821	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.