CID 516693

5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C15H14N4S
SMILES
C1=CC=C2C=C(C=CC2=C1)SCC3=CN=C(N=C3N)N
InChI
InChI=1S/C15H14N4S/c16-14-12(8-18-15(17)19-14)9-20-13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,16,17,18,19)
InChIKey
CWBULLIIEUGLCN-UHFFFAOYSA-N
Compound name
5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.0939 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.101176 161.0
[M+Na]+ 305.083118 170.5
[M-H]- 281.086624 165.4
[M+NH4]+ 300.127723 175.1
[M+K]+ 321.057058 163.2
[M+H-H2O]+ 265.091160 152.4
[M+HCOO]- 327.092101 178.1
[M+CH3COO]- 341.107751 172.0
[M+Na-2H]- 303.068566 166.5
[M]+ 282.09335142 160.6
[M]- 282.09444858 160.6
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.