CID 170454334

5-amino-1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-6,8-difluoroquinolin-4-one

Structural Information

Molecular Formula
C18H22F2N4O
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=O)C=CN(C3=C2F)C4CC4)N)F
InChI
InChI=1S/C18H22F2N4O/c1-9-7-23(8-10(2)22-9)18-14(19)16(21)13-12(25)5-6-24(11-3-4-11)17(13)15(18)20/h5-6,9-11,22H,3-4,7-8,21H2,1-2H3/t9-,10+
InChIKey
CKPUJQKTAPQSLQ-AOOOYVTPSA-N
Compound name
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoroquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.17618 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.183456 189.6
[M+Na]+ 371.165398 200.9
[M-H]- 347.168904 192.6
[M+NH4]+ 366.210003 194.8
[M+K]+ 387.139338 191.2
[M+H-H2O]+ 331.173440 178.3
[M+HCOO]- 393.174381 201.6
[M+CH3COO]- 407.190031 197.3
[M+Na-2H]- 369.150846 187.3
[M]+ 348.17563142 185.6
[M]- 348.17672858 185.6
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.