CID 579834

50823-94-4

Structural Information

Molecular Formula
C12H11F3N4
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C12H11F3N4/c13-12(14,15)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
ULJLXZHDPJDSAN-UHFFFAOYSA-N
Compound name
5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

0
Patents

268.09357 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10085 158.4
[M+Na]+ 291.08279 167.8
[M-H]- 267.08629 158.4
[M+NH4]+ 286.12739 171.4
[M+K]+ 307.05673 162.0
[M+H-H2O]+ 251.09083 147.3
[M+HCOO]- 313.09177 176.7
[M+CH3COO]- 327.10742 201.4
[M+Na-2H]- 289.06824 163.1
[M]+ 268.09302 151.7
[M]- 268.09412 151.7
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.