CID 118589

Einecs 251-795-8

Structural Information

Molecular Formula
C10H7Cl3N4
SMILES
C1=CC(=CC(=C1)NC2=C(C(=NC(=N2)Cl)Cl)Cl)N
InChI
InChI=1S/C10H7Cl3N4/c11-7-8(12)16-10(13)17-9(7)15-6-3-1-2-5(14)4-6/h1-4H,14H2,(H,15,16,17)
InChIKey
WWKJYYDDDTUYMI-UHFFFAOYSA-N
Compound name
3-N-(2,5,6-trichloropyrimidin-4-yl)benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

287.97363 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.980906 158.7
[M+Na]+ 310.962848 169.6
[M-H]- 286.966354 160.7
[M+NH4]+ 306.007453 172.5
[M+K]+ 326.936788 162.4
[M+H-H2O]+ 270.970890 151.7
[M+HCOO]- 332.971831 167.5
[M+CH3COO]- 346.987481 169.4
[M+Na-2H]- 308.948296 163.0
[M]+ 287.97308142 159.8
[M]- 287.97417858 159.8
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