CID 3075595

Piperazine, 1-((4-amino-7-fluoro-3-cinnolinyl)carbonyl)-4-(2-pyrimidinyl)-

Structural Information

Molecular Formula
C17H16FN7O
SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)C3=C(C4=C(C=C(C=C4)F)N=N3)N
InChI
InChI=1S/C17H16FN7O/c18-11-2-3-12-13(10-11)22-23-15(14(12)19)16(26)24-6-8-25(9-7-24)17-20-4-1-5-21-17/h1-5,10H,6-9H2,(H2,19,22)
InChIKey
XNVSUFCDDBLBDO-UHFFFAOYSA-N
Compound name
(4-amino-7-fluorocinnolin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.14005 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14733 187.3
[M+Na]+ 376.12927 195.1
[M-H]- 352.13277 187.8
[M+NH4]+ 371.17387 191.5
[M+K]+ 392.10321 187.0
[M+H-H2O]+ 336.13731 172.8
[M+HCOO]- 398.13825 197.5
[M+CH3COO]- 412.15390 193.8
[M+Na-2H]- 374.11472 191.3
[M]+ 353.13950 181.2
[M]- 353.14060 181.2
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.