CID 484843

8-(difluoromethoxy)-1-ethyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H21F2N5O4
SMILES
CCN1C=C(C(=O)C2=C1C(=C(C=C2)N3CCN(CC3)C4=NC=CC=N4)OC(F)F)C(=O)O
InChI
InChI=1S/C21H21F2N5O4/c1-2-26-12-14(19(30)31)17(29)13-4-5-15(18(16(13)26)32-20(22)23)27-8-10-28(11-9-27)21-24-6-3-7-25-21/h3-7,12,20H,2,8-11H2,1H3,(H,30,31)
InChIKey
NVJRCUUGFWEPCO-UHFFFAOYSA-N
Compound name
8-(difluoromethoxy)-1-ethyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

445.15616 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16344 207.0
[M+Na]+ 468.14538 214.2
[M-H]- 444.14888 206.8
[M+NH4]+ 463.18998 208.6
[M+K]+ 484.11932 207.1
[M+H-H2O]+ 428.15342 192.0
[M+HCOO]- 490.15436 213.7
[M+CH3COO]- 504.17001 212.1
[M+Na-2H]- 466.13083 205.8
[M]+ 445.15561 204.1
[M]- 445.15671 204.1
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

patents stripe