CID 3068567

2,4-pyrimidinediamine, 6-(4-(3-chlorophenyl)-1-piperazinyl)-, 3-oxide, dihydrochloride, hydrate

Structural Information

Molecular Formula
C14H17ClN6O
SMILES
C1CN(CCN1C2=CC(=CC=C2)Cl)C3=NC(=N)N(C(=C3)N)O
InChI
InChI=1S/C14H17ClN6O/c15-10-2-1-3-11(8-10)19-4-6-20(7-5-19)13-9-12(16)21(22)14(17)18-13/h1-3,8-9,17,22H,4-7,16H2
InChIKey
YBNNLVMYHYOFJV-UHFFFAOYSA-N
Compound name
6-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxy-2-iminopyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.11523 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12251 176.2
[M+Na]+ 343.10445 184.5
[M-H]- 319.10795 178.8
[M+NH4]+ 338.14905 184.3
[M+K]+ 359.07839 176.6
[M+H-H2O]+ 303.11249 165.3
[M+HCOO]- 365.11343 187.6
[M+CH3COO]- 379.12908 184.6
[M+Na-2H]- 341.08990 179.1
[M]+ 320.11468 171.1
[M]- 320.11578 171.1
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.