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

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.