CID 29851

1-veratrylguanidine sulfate (2:1)

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₂

SMILES

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

InChI

InChI=1S/C10H15N3O2/c1-14-8-4-3-7(5-9(8)15-2)6-13-10(11)12/h3-5H,6H2,1-2H3,(H4,11,12,13)

InChIKey

WQPOSQDIXGOFCT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 209.11642 Da
Monoisotopic Mass: -0.1
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]+	210.12370	145.9
[M+Na]+	232.10564	152.5
[M-H]-	208.10914	150.3
[M+NH4]+	227.15024	164.3
[M+K]+	248.07958	151.5
[M+H-H2O]+	192.11368	138.7
[M+HCOO]-	254.11462	173.0
[M+CH3COO]-	268.13027	196.4
[M+Na-2H]-	230.09109	150.1
[M]+	209.11587	145.9
[M]-	209.11697	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe