CID 15956124

Chembl201874

Structural Information

Molecular Formula
C16H15ClF3N3O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)C(F)(F)F)Cl)C
InChI
InChI=1S/C16H15ClF3N3O/c1-10(2)6-8-24-13-9-11(3-4-12(13)17)22-15-21-7-5-14(23-15)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,21,22,23)
InChIKey
HKWGAORJFOAVDY-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.08557 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09285 179.0
[M+Na]+ 380.07479 188.0
[M-H]- 356.07829 179.1
[M+NH4]+ 375.11939 189.8
[M+K]+ 396.04873 180.9
[M+H-H2O]+ 340.08283 167.6
[M+HCOO]- 402.08377 191.0
[M+CH3COO]- 416.09942 214.5
[M+Na-2H]- 378.06024 181.6
[M]+ 357.08502 178.5
[M]- 357.08612 178.5
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

No patent data available for this compound.