CID 87108849

Schembl447428

Structural Information

Molecular Formula

C₆H₁₁N₄O₂

SMILES

C1COCCN1N2[C+]=C(ON2)N

InChI

InChI=1S/C6H11N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h8H,1-4,7H2/q+1

InChIKey

SGASQZLMRWXWNY-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 21
Patents: 171.0882 Da
Monoisotopic Mass: -0.3
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]+	172.095476	135.5
[M+Na]+	194.077418	140.8
[M-H]-	170.080924	137.2
[M+NH4]+	189.122023	148.7
[M+K]+	210.051358	135.5
[M+H-H2O]+	154.085460	129.6
[M+HCOO]-	216.086401	150.6
[M+CH3COO]-	230.102051	168.0
[M+Na-2H]-	192.062866	143.2
[M]+	171.08765142	127.9
[M]-	171.08874858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe