CID 10253143

666260-75-9

Structural Information

Molecular Formula
C18H17Cl2F3N4O2
SMILES
C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
InChIKey
TWQYWUXBZHPIIV-UHFFFAOYSA-N
Compound name
2-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

139
Patents

448.06805 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.07533 194.4
[M+Na]+ 471.05727 203.8
[M+NH4]+ 466.10187 198.0
[M+K]+ 487.03121 198.1
[M-H]- 447.06077 195.3
[M+Na-2H]- 469.04272 199.0
[M]+ 448.06750 196.1
[M]- 448.06860 196.1
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