CID 28410

19889-44-2

Structural Information

Molecular Formula

C₉H₁₁N₃O₂

SMILES

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

InChI

InChI=1S/C9H11N3O2/c10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H4,10,11,12)

InChIKey

QVBNBQQABMECQB-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-ylmethyl)guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 19
Patents: 193.08513 Da
Monoisotopic Mass: 0.4
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]+	194.092406	140.5
[M+Na]+	216.074348	147.1
[M-H]-	192.077854	146.7
[M+NH4]+	211.118953	159.3
[M+K]+	232.048288	147.4
[M+H-H2O]+	176.082390	134.0
[M+HCOO]-	238.083331	165.2
[M+CH3COO]-	252.098981	190.1
[M+Na-2H]-	214.059796	147.7
[M]+	193.08458142	139.3
[M]-	193.08567858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe