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

literature stripe

Patent stripe

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