CID 491036

Schembl25780379

Structural Information

Molecular Formula

C₁₆H₂₁FN₄O₂

SMILES

CCOC(=O)CC1=NC2=CC(=C(C=C2N1)F)N3CCN(CC3)C

InChI

InChI=1S/C16H21FN4O2/c1-3-23-16(22)10-15-18-12-8-11(17)14(9-13(12)19-15)21-6-4-20(2)5-7-21/h8-9H,3-7,10H2,1-2H3,(H,18,19)

InChIKey

RXTDGJCUWHALEC-UHFFFAOYSA-N

Compound name

ethyl 2-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 320.16486 Da
Monoisotopic Mass: 1.7
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]+	321.17214	176.7
[M+Na]+	343.15408	184.8
[M-H]-	319.15758	176.4
[M+NH4]+	338.19868	187.9
[M+K]+	359.12802	179.2
[M+H-H2O]+	303.16212	165.9
[M+HCOO]-	365.16306	189.6
[M+CH3COO]-	379.17871	205.6
[M+Na-2H]-	341.13953	176.6
[M]+	320.16431	175.4
[M]-	320.16541	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe