CID 28528

(guanidino 2 ethyl) 6 benzodioxanne 1,4 hemioxalate [french]

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂

SMILES

C1COC2=C(O1)C=CC(=C2)CCN=C(N)N

InChI

InChI=1S/C11H15N3O2/c12-11(13)14-4-3-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3-6H2,(H4,12,13,14)

InChIKey

DZBRSRJDUKLCBT-UHFFFAOYSA-N

Compound name

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 221.11642 Da
Monoisotopic Mass: -0.5
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]+	222.123696	150.1
[M+Na]+	244.105638	155.0
[M-H]-	220.109144	155.6
[M+NH4]+	239.150243	165.8
[M+K]+	260.079578	155.0
[M+H-H2O]+	204.113680	142.4
[M+HCOO]-	266.114621	171.9
[M+CH3COO]-	280.130271	196.8
[M+Na-2H]-	242.091086	157.5
[M]+	221.11587142	147.4
[M]-	221.11696858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe