CID 625021

50823-99-9

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09578 161.3
[M+Na]+ 307.07772 170.6
[M-H]- 283.08122 161.3
[M+NH4]+ 302.12232 173.5
[M+K]+ 323.05166 165.4
[M+H-H2O]+ 267.08576 149.9
[M+HCOO]- 329.08670 179.9
[M+CH3COO]- 343.10235 203.5
[M+Na-2H]- 305.06317 166.1
[M]+ 284.08795 156.0
[M]- 284.08905 156.0
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