CID 3071579

Pyrimido(1,6-a)benzimidazole-1,3(2h,5h)-dione, 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-, monohydrochloride

Structural Information

Molecular Formula
C17H18FN5O3
SMILES
C1CC1N2C3=CC(=C(C=C3N4C2=CC(=O)N(C4=O)O)F)N5CCNCC5
InChI
InChI=1S/C17H18FN5O3/c18-11-7-13-14(8-12(11)20-5-3-19-4-6-20)21(10-1-2-10)15-9-16(24)23(26)17(25)22(13)15/h7-10,19,26H,1-6H2
InChIKey
XFPNPJORCQUORL-UHFFFAOYSA-N
Compound name
5-cyclopropyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

359.13937 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14665 197.7
[M+Na]+ 382.12859 210.7
[M-H]- 358.13209 200.0
[M+NH4]+ 377.17319 201.7
[M+K]+ 398.10253 200.0
[M+H-H2O]+ 342.13663 187.0
[M+HCOO]- 404.13757 208.4
[M+CH3COO]- 418.15322 205.0
[M+Na-2H]- 380.11404 196.8
[M]+ 359.13882 197.5
[M]- 359.13992 197.5
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

patents stripe