CID 49830684

1384424-80-9

Structural Information

Molecular Formula
C17H13F3N4O2
SMILES
COC1=CC2=NC=CC(=C2C=C1)NC(=O)NC3=CC=CC(=N3)C(F)(F)F
InChI
InChI=1S/C17H13F3N4O2/c1-26-10-5-6-11-12(7-8-21-13(11)9-10)22-16(25)24-15-4-2-3-14(23-15)17(18,19)20/h2-9H,1H3,(H2,21,22,23,24,25)
InChIKey
VQPBIJGXSXEOCU-UHFFFAOYSA-N
Compound name
1-(7-methoxyquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

91
Patents

362.09906 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10634 181.1
[M+Na]+ 385.08828 189.4
[M-H]- 361.09178 182.5
[M+NH4]+ 380.13288 191.2
[M+K]+ 401.06222 183.8
[M+H-H2O]+ 345.09632 168.6
[M+HCOO]- 407.09726 198.3
[M+CH3COO]- 421.11291 218.3
[M+Na-2H]- 383.07373 187.7
[M]+ 362.09851 178.3
[M]- 362.09961 178.4
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