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-dimethylpyridin-4-yl)-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13576 201.9
[M+Na]+ 403.11770 218.2
[M-H]- 379.12120 208.0
[M+NH4]+ 398.16230 207.7
[M+K]+ 419.09164 207.6
[M+H-H2O]+ 363.12574 191.5
[M+HCOO]- 425.12668 218.2
[M+CH3COO]- 439.14233 211.4
[M+Na-2H]- 401.10315 201.4
[M]+ 380.12793 208.4
[M]- 380.12903 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.