CID 504350

Chembl14070

Structural Information

Molecular Formula
C10H9ClN4
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC(=NC=C2)N
InChI
InChI=1S/C10H9ClN4/c11-7-2-1-3-8(6-7)14-9-4-5-13-10(12)15-9/h1-6H,(H3,12,13,14,15)
InChIKey
DEXXTSDSAGXBAR-UHFFFAOYSA-N
Compound name
4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

220.05157 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05885 145.5
[M+Na]+ 243.04079 154.8
[M-H]- 219.04429 149.3
[M+NH4]+ 238.08539 161.2
[M+K]+ 259.01473 149.1
[M+H-H2O]+ 203.04883 137.3
[M+HCOO]- 265.04977 165.3
[M+CH3COO]- 279.06542 157.8
[M+Na-2H]- 241.02624 153.7
[M]+ 220.05102 144.6
[M]- 220.05212 144.6
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