CID 625021

Brn 0680640

Structural Information

Molecular Formula

C₁₂H₁₁F₃N₄O

SMILES

C1=CC(=CC(=C1)OC(F)(F)F)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C12H11F3N4O/c13-12(14,15)20-9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19)

InChIKey

MORSQLMVFPANHY-UHFFFAOYSA-N

Compound name

5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 284.0885 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	285.095776	161.3
[M+Na]+	307.077718	170.6
[M-H]-	283.081224	161.3
[M+NH4]+	302.122323	173.5
[M+K]+	323.051658	165.4
[M+H-H2O]+	267.085760	149.9
[M+HCOO]-	329.086701	179.9
[M+CH3COO]-	343.102351	203.5
[M+Na-2H]-	305.063166	166.1
[M]+	284.08795142	156.0
[M]-	284.08904858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe