CID 25886

Nsc 61123

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₂

SMILES

COC1=C(C=C(C=C1)CCN=C(N)N)OC

InChI

InChI=1S/C11H17N3O2/c1-15-9-4-3-8(7-10(9)16-2)5-6-14-11(12)13/h3-4,7H,5-6H2,1-2H3,(H4,12,13,14)

InChIKey

DGGAKXVNSIOAGE-UHFFFAOYSA-N

Compound name

2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 223.13208 Da
Monoisotopic Mass: 0.2
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]+	224.13936	151.0
[M+Na]+	246.12130	160.1
[M+NH4]+	241.16590	157.8
[M+K]+	262.09524	155.1
[M-H]-	222.12480	153.8
[M+Na-2H]-	244.10675	156.0
[M]+	223.13153	152.7
[M]-	223.13263	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe