CID 127906

Ro 47-3359

Structural Information

Molecular Formula

C₂₀H₁₇FN₄O₃

SMILES

CC1=CC(=CC(=N1)C)C2=CC3=C(C=C2F)N4C(=CC(=O)N(C4=O)O)N3C5CC5

InChI

InChI=1S/C20H17FN4O3/c1-10-5-12(6-11(2)22-10)14-7-16-17(8-15(14)21)24-18(23(16)13-3-4-13)9-19(26)25(28)20(24)27/h5-9,13,28H,3-4H2,1-2H3

InChIKey

SSMFYBHQLFTJSA-UHFFFAOYSA-N

Compound name

5-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-2-hydroxypyrimido[1,6-a]benzimidazole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 380.12848 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]+	381.135756	201.9
[M+Na]+	403.117698	218.2
[M-H]-	379.121204	208.0
[M+NH4]+	398.162303	207.7
[M+K]+	419.091638	207.6
[M+H-H2O]+	363.125740	191.5
[M+HCOO]-	425.126681	218.2
[M+CH3COO]-	439.142331	211.4
[M+Na-2H]-	401.103146	201.4
[M]+	380.12793142	208.4
[M]-	380.12902858	208.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.