CID 57030

Brequinar

Structural Information

Molecular Formula
C23H15F2NO2
SMILES
CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)O
InChI
InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
InChIKey
PHEZJEYUWHETKO-UHFFFAOYSA-N
Compound name
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

244
References

27048
Patents

375.1071 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11438 189.6
[M+Na]+ 398.09632 199.7
[M-H]- 374.09982 195.7
[M+NH4]+ 393.14092 200.4
[M+K]+ 414.07026 191.8
[M+H-H2O]+ 358.10436 177.4
[M+HCOO]- 420.10530 206.1
[M+CH3COO]- 434.12095 199.2
[M+Na-2H]- 396.08177 190.9
[M]+ 375.10655 188.1
[M]- 375.10765 188.1
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