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
1
Annotation Hits

0
References

1
Patents

287.97363 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.98091 158.7
[M+Na]+ 310.96285 169.6
[M-H]- 286.96635 160.7
[M+NH4]+ 306.00745 172.5
[M+K]+ 326.93679 162.4
[M+H-H2O]+ 270.97089 151.7
[M+HCOO]- 332.97183 167.5
[M+CH3COO]- 346.98748 169.4
[M+Na-2H]- 308.94830 163.0
[M]+ 287.97308 159.8
[M]- 287.97418 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