CID 135565040

Etiguanfacine

Structural Information

Molecular Formula

C₁₂H₁₃Cl₂N₃O₃

SMILES

CCOC(=O)NC(=N)NC(=O)CC1=C(C=CC=C1Cl)Cl

InChI

InChI=1S/C12H13Cl2N3O3/c1-2-20-12(19)17-11(15)16-10(18)6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3,(H3,15,16,17,18,19)

InChIKey

NWKJFUNUXVXYGE-UHFFFAOYSA-N

Compound name

ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 317.0334 Da
Monoisotopic Mass: 3.7
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]+	318.040676	169.9
[M+Na]+	340.022618	176.7
[M-H]-	316.026124	173.2
[M+NH4]+	335.067223	185.0
[M+K]+	355.996558	172.1
[M+H-H2O]+	300.030660	164.9
[M+HCOO]-	362.031601	185.4
[M+CH3COO]-	376.047251	208.9
[M+Na-2H]-	338.008066	171.0
[M]+	317.03285142	172.8
[M]-	317.03394858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe