CID 200798

2728-78-1

Structural Information

Molecular Formula
C12H12F3N5
SMILES
C1=CC=C(C=C1)CCNC2=NC(=NC(=N2)N)C(F)(F)F
InChI
InChI=1S/C12H12F3N5/c13-12(14,15)9-18-10(16)20-11(19-9)17-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,16,17,18,19,20)
InChIKey
BKSGQDUNVYOBIE-UHFFFAOYSA-N
Compound name
2-N-(2-phenylethyl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

283.1045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11178 161.8
[M+Na]+ 306.09372 170.3
[M-H]- 282.09722 160.5
[M+NH4]+ 301.13832 172.7
[M+K]+ 322.06766 164.4
[M+H-H2O]+ 266.10176 149.5
[M+HCOO]- 328.10270 179.4
[M+CH3COO]- 342.11835 203.6
[M+Na-2H]- 304.07917 168.6
[M]+ 283.10395 156.3
[M]- 283.10505 156.3
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