CID 516680

Chembl369501

Structural Information

Molecular Formula
C11H12ClN5
SMILES
C1=CC=C(C(=C1)CNC2=CN=C(N=C2N)N)Cl
InChI
InChI=1S/C11H12ClN5/c12-8-4-2-1-3-7(8)5-15-9-6-16-11(14)17-10(9)13/h1-4,6,15H,5H2,(H4,13,14,16,17)
InChIKey
FDPHZPJAQRHPPY-UHFFFAOYSA-N
Compound name
5-N-[(2-chlorophenyl)methyl]pyrimidine-2,4,5-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.07812 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08540 154.8
[M+Na]+ 272.06734 163.8
[M-H]- 248.07084 158.4
[M+NH4]+ 267.11194 169.1
[M+K]+ 288.04128 157.6
[M+H-H2O]+ 232.07538 146.4
[M+HCOO]- 294.07632 174.7
[M+CH3COO]- 308.09197 166.2
[M+Na-2H]- 270.05279 161.1
[M]+ 249.07757 153.1
[M]- 249.07867 153.1
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

No patent data available for this compound.