CID 5277067

Schembl1043619

Structural Information

Molecular Formula
C20H17ClFNO5
SMILES
C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)C(CO)CO
InChI
InChI=1S/C20H17ClFNO5/c21-16-3-1-2-12(18(16)22)6-11-4-5-17-14(7-11)19(26)15(20(27)28)8-23(17)13(9-24)10-25/h1-5,7-8,13,24-25H,6,9-10H2,(H,27,28)
InChIKey
PAZLKEGNGHIESZ-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1,3-dihydroxypropan-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

405.07794 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08522 188.2
[M+Na]+ 428.06716 197.6
[M-H]- 404.07066 189.9
[M+NH4]+ 423.11176 197.8
[M+K]+ 444.04110 190.8
[M+H-H2O]+ 388.07520 179.9
[M+HCOO]- 450.07614 198.0
[M+CH3COO]- 464.09179 217.9
[M+Na-2H]- 426.05261 187.8
[M]+ 405.07739 191.5
[M]- 405.07849 191.5
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.