CID 3071577

5-cyclopropyl-8-fluoro-7-piperazinopyrimido(1,6-a)benzimidazole-1,3-dione trifluoroacetate

Structural Information

Molecular Formula
C17H18FN5O2
SMILES
C1CC1N2C3=CC(=C(C=C3N4C2=CC(=O)NC4=O)F)N5CCNCC5
InChI
InChI=1S/C17H18FN5O2/c18-11-7-13-14(8-12(11)21-5-3-19-4-6-21)22(10-1-2-10)16-9-15(24)20-17(25)23(13)16/h7-10,19H,1-6H2,(H,20,24,25)
InChIKey
RTUHOXPDCPONFR-UHFFFAOYSA-N
Compound name
5-cyclopropyl-8-fluoro-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

343.14444 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15172 193.4
[M+Na]+ 366.13366 205.8
[M-H]- 342.13716 195.2
[M+NH4]+ 361.17826 197.9
[M+K]+ 382.10760 194.7
[M+H-H2O]+ 326.14170 182.4
[M+HCOO]- 388.14264 204.1
[M+CH3COO]- 402.15829 200.6
[M+Na-2H]- 364.11911 193.1
[M]+ 343.14389 191.4
[M]- 343.14499 191.4
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

patents stripe