CID 57414498

Triflumezopyrim

Structural Information

Molecular Formula
C20H14F3N4O2
SMILES
C1=CC2=[N+](C(=C(C(=O)N2C=C1)C3=CC(=CC=C3)C(F)(F)F)O)CC4=CN=CN=C4
InChI
InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2/p+1
InChIKey
LHZOTJOOBRODLL-UHFFFAOYSA-O
Compound name
2-hydroxy-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

5809
Patents

399.10687 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11415 185.4
[M+Na]+ 422.09609 200.9
[M+NH4]+ 417.14069 190.1
[M+K]+ 438.07003 195.0
[M-H]- 398.09959 186.5
[M+Na-2H]- 420.08154 193.9
[M]+ 399.10632 188.1
[M]- 399.10742 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

No literature data available for this compound.

Patent stripe

patents stripe