CID 479100

2,4-diamino-5-(3,5-dichloro-4-n-pyrrolylbenzyl)pyrimidine

Structural Information

Molecular Formula
C15H13Cl2N5
SMILES
C1=CN(C=C1)C2=C(C=C(C=C2Cl)CC3=CN=C(N=C3N)N)Cl
InChI
InChI=1S/C15H13Cl2N5/c16-11-6-9(5-10-8-20-15(19)21-14(10)18)7-12(17)13(11)22-3-1-2-4-22/h1-4,6-8H,5H2,(H4,18,19,20,21)
InChIKey
OULRZGIXFHMBJQ-UHFFFAOYSA-N
Compound name
5-[(3,5-dichloro-4-pyrrol-1-ylphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

333.0548 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06208 176.6
[M+Na]+ 356.04402 187.7
[M-H]- 332.04752 181.6
[M+NH4]+ 351.08862 188.6
[M+K]+ 372.01796 179.1
[M+H-H2O]+ 316.05206 166.8
[M+HCOO]- 378.05300 189.4
[M+CH3COO]- 392.06865 186.9
[M+Na-2H]- 354.02947 177.6
[M]+ 333.05425 177.7
[M]- 333.05535 177.7
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.