CID 28408

1-(2-(1,3-benzodioxol-5-yl)ethyl)guanidine sulfate (2:1)

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂

SMILES

C1OC2=C(O1)C=C(C=C2)CCN=C(N)N

InChI

InChI=1S/C10H13N3O2/c11-10(12)13-4-3-7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H4,11,12,13)

InChIKey

POPLYGZZRBSLGK-UHFFFAOYSA-N

Compound name

2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 207.10077 Da
Monoisotopic Mass: 0.6
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]+	208.108046	145.2
[M+Na]+	230.089988	151.4
[M-H]-	206.093494	151.2
[M+NH4]+	225.134593	163.4
[M+K]+	246.063928	151.5
[M+H-H2O]+	190.098030	138.5
[M+HCOO]-	252.098971	169.6
[M+CH3COO]-	266.114621	193.2
[M+Na-2H]-	228.075436	151.8
[M]+	207.10022142	144.3
[M]-	207.10131858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe