CID 3519

Guanfacine

Structural Information

Molecular Formula

C₉H₉Cl₂N₃O

SMILES

C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl

InChI

InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)

InChIKey

INJOMKTZOLKMBF-UHFFFAOYSA-N

Compound name

N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 988
References: 17995
Patents: 245.01227 Da
Monoisotopic Mass: 2.0
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]+	246.01955	153.0
[M+Na]+	268.00149	161.4
[M-H]-	244.00499	156.7
[M+NH4]+	263.04609	171.1
[M+K]+	283.97543	156.4
[M+H-H2O]+	228.00953	148.4
[M+HCOO]-	290.01047	169.9
[M+CH3COO]-	304.02612	198.8
[M+Na-2H]-	265.98694	154.9
[M]+	245.01172	153.2
[M]-	245.01282	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe