CID 17749

2797-59-3

Structural Information

Molecular Formula
C7H8Cl6N6O2
SMILES
C1(=NC(=NC(=N1)NC(C(Cl)(Cl)Cl)O)NC(C(Cl)(Cl)Cl)O)N
InChI
InChI=1S/C7H8Cl6N6O2/c8-6(9,10)1(20)15-4-17-3(14)18-5(19-4)16-2(21)7(11,12)13/h1-2,20-21H,(H4,14,15,16,17,18,19)
InChIKey
KSWAAUWXVSYKCI-UHFFFAOYSA-N
Compound name
1-[[4-amino-6-[(2,2,2-trichloro-1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2,2-trichloroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

417.884 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.89128 192.1
[M+Na]+ 440.87322 199.4
[M+NH4]+ 435.91782 194.9
[M+K]+ 456.84716 195.5
[M-H]- 416.87672 188.6
[M+Na-2H]- 438.85867 192.8
[M]+ 417.88345 193.0
[M]- 417.88455 193.0
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