CID 5277069

Schembl1046217

Structural Information

Molecular Formula
C21H19ClFNO3
SMILES
CC(C)(C)N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)F)C(=O)O
InChI
InChI=1S/C21H19ClFNO3/c1-21(2,3)24-11-15(20(26)27)19(25)14-10-12(7-8-17(14)24)9-13-5-4-6-16(22)18(13)23/h4-8,10-11H,9H2,1-3H3,(H,26,27)
InChIKey
HVSBASUUTYMULY-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

387.10376 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11104 189.1
[M+Na]+ 410.09298 200.2
[M-H]- 386.09648 193.7
[M+NH4]+ 405.13758 201.3
[M+K]+ 426.06692 193.1
[M+H-H2O]+ 370.10102 180.6
[M+HCOO]- 432.10196 200.5
[M+CH3COO]- 446.11761 219.6
[M+Na-2H]- 408.07843 190.6
[M]+ 387.10321 193.4
[M]- 387.10431 193.4
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

patents stripe