CID 135776

3,6,7,8-thid

Structural Information

Molecular Formula

C₉H₁₄N₄O₃

SMILES

C1C(C2=C(NC=N1)N(C=N2)COCCO)O

InChI

InChI=1S/C9H14N4O3/c14-1-2-16-6-13-5-12-8-7(15)3-10-4-11-9(8)13/h4-5,7,14-15H,1-3,6H2,(H,10,11)

InChIKey

MRYMQZBPHUXBOH-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 226.1066 Da
Monoisotopic Mass: -2.4
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]+	227.113876	147.5
[M+Na]+	249.095818	154.3
[M-H]-	225.099324	144.6
[M+NH4]+	244.140423	160.2
[M+K]+	265.069758	154.8
[M+H-H2O]+	209.103860	137.8
[M+HCOO]-	271.104801	161.7
[M+CH3COO]-	285.120451	183.2
[M+Na-2H]-	247.081266	151.9
[M]+	226.10605142	144.0
[M]-	226.10714858	144.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.