CID 478120

4,6-pyrimidinediamine, 2-chloro-n-1-naphthalenyl-

Structural Information

Molecular Formula
C14H11ClN4
SMILES
C1=CC=C2C(=C1)C=CC=C2NC3=NC(=NC(=C3)N)Cl
InChI
InChI=1S/C14H11ClN4/c15-14-18-12(16)8-13(19-14)17-11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H3,16,17,18,19)
InChIKey
FUPHLHIHRDDOKY-UHFFFAOYSA-N
Compound name
2-chloro-4-N-naphthalen-1-ylpyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.06723 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07451 158.7
[M+Na]+ 293.05645 168.8
[M-H]- 269.05995 163.4
[M+NH4]+ 288.10105 173.5
[M+K]+ 309.03039 161.5
[M+H-H2O]+ 253.06449 149.9
[M+HCOO]- 315.06543 177.0
[M+CH3COO]- 329.08108 170.4
[M+Na-2H]- 291.04190 167.4
[M]+ 270.06668 158.7
[M]- 270.06778 158.7
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

No patent data available for this compound.