CID 5272013

Chembl70094

Structural Information

Molecular Formula

C₁₈H₁₇N₅O

SMILES

CC(=O)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C18H17N5O/c1-13(24)10-11-22-16-8-4-2-6-14(16)19-18(22)12-23-17-9-5-3-7-15(17)20-21-23/h2-9H,10-12H2,1H3

InChIKey

SIDWJMKFSMHTHV-UHFFFAOYSA-N

Compound name

4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 319.1433 Da
Monoisotopic Mass: 1.9
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]+	320.15058	175.8
[M+Na]+	342.13252	187.6
[M-H]-	318.13602	179.4
[M+NH4]+	337.17712	189.0
[M+K]+	358.10646	181.1
[M+H-H2O]+	302.14056	165.2
[M+HCOO]-	364.14150	195.2
[M+CH3COO]-	378.15715	186.9
[M+Na-2H]-	340.11797	179.7
[M]+	319.14275	181.9
[M]-	319.14385	181.9

Literature stripe

literature stripe

Patent stripe

patents stripe