CID 467871

Chembl352370

Structural Information

Molecular Formula

C₁₁H₁₃Cl₂N₃O₃

SMILES

C1=C(C=C(C2=C1N(C(=N2)N)COC(CO)CO)Cl)Cl

InChI

InChI=1S/C11H13Cl2N3O3/c12-6-1-8(13)10-9(2-6)16(11(14)15-10)5-19-7(3-17)4-18/h1-2,7,17-18H,3-5H2,(H2,14,15)

InChIKey

TVQRKIDPDVEUOQ-UHFFFAOYSA-N

Compound name

2-[(2-amino-4,6-dichlorobenzimidazol-1-yl)methoxy]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 305.0334 Da
Monoisotopic Mass: 0.9
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]+	306.040676	161.9
[M+Na]+	328.022618	173.0
[M-H]-	304.026124	161.2
[M+NH4]+	323.067223	177.2
[M+K]+	343.996558	166.9
[M+H-H2O]+	288.030660	156.4
[M+HCOO]-	350.031601	172.5
[M+CH3COO]-	364.047251	199.3
[M+Na-2H]-	326.008066	164.1
[M]+	305.03285142	167.3
[M]-	305.03394858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.