CID 130078

Cpfdm-3-qca

Structural Information

Molecular Formula
C20H16F2N2O3
SMILES
CC1=CC(=CC(=N1)C)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C20H16F2N2O3/c1-9-5-11(6-10(2)23-9)16-15(21)7-13-18(17(16)22)24(12-3-4-12)8-14(19(13)25)20(26)27/h5-8,12H,3-4H2,1-2H3,(H,26,27)
InChIKey
WHXJSJBKDGZVDA-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,6-dimethylpyridin-4-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

370.11288 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12016 187.2
[M+Na]+ 393.10210 200.5
[M-H]- 369.10560 192.9
[M+NH4]+ 388.14670 193.2
[M+K]+ 409.07604 192.2
[M+H-H2O]+ 353.11014 176.1
[M+HCOO]- 415.11108 203.0
[M+CH3COO]- 429.12673 221.5
[M+Na-2H]- 391.08755 186.5
[M]+ 370.11233 190.3
[M]- 370.11343 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe