CID 478119

4,6-pyrimidinediamine, 2-(butylthio)-n-1-naphthalenyl-

Structural Information

Molecular Formula
C18H20N4S
SMILES
CCCCSC1=NC(=CC(=N1)NC2=CC=CC3=CC=CC=C32)N
InChI
InChI=1S/C18H20N4S/c1-2-3-11-23-18-21-16(19)12-17(22-18)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,12H,2-3,11H2,1H3,(H3,19,20,21,22)
InChIKey
NFBGZNOWVFMHBE-UHFFFAOYSA-N
Compound name
2-butylsulfanyl-4-N-naphthalen-1-ylpyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.14087 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14815 173.5
[M+Na]+ 347.13009 181.4
[M-H]- 323.13359 177.7
[M+NH4]+ 342.17469 185.9
[M+K]+ 363.10403 173.8
[M+H-H2O]+ 307.13813 164.0
[M+HCOO]- 369.13907 190.1
[M+CH3COO]- 383.15472 183.3
[M+Na-2H]- 345.11554 178.5
[M]+ 324.14032 174.8
[M]- 324.14142 174.8
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.