CID 3008448

Schembl379222

Structural Information

Molecular Formula
C16H12Cl2N4
SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H12Cl2N4/c17-11-1-5-13(6-2-11)20-15-9-10-19-16(22-15)21-14-7-3-12(18)4-8-14/h1-10H,(H2,19,20,21,22)
InChIKey
BPMAQQLXSXAFLD-UHFFFAOYSA-N
Compound name
2-N,4-N-bis(4-chlorophenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

330.0439 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05118 172.6
[M+Na]+ 353.03312 181.7
[M-H]- 329.03662 178.6
[M+NH4]+ 348.07772 184.1
[M+K]+ 369.00706 173.4
[M+H-H2O]+ 313.04116 162.7
[M+HCOO]- 375.04210 186.9
[M+CH3COO]- 389.05775 182.9
[M+Na-2H]- 351.01857 179.5
[M]+ 330.04335 174.2
[M]- 330.04445 174.2
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

patents stripe