CID 492866

6-tert-butyl-2-(2-naphthylmethylsulfanyl)pyrimidin-4-amine

Structural Information

Molecular Formula
C19H21N3S
SMILES
CC(C)(C)C1=CC(=NC(=N1)SCC2=CC3=CC=CC=C3C=C2)N
InChI
InChI=1S/C19H21N3S/c1-19(2,3)16-11-17(20)22-18(21-16)23-12-13-8-9-14-6-4-5-7-15(14)10-13/h4-11H,12H2,1-3H3,(H2,20,21,22)
InChIKey
VELWXVBKMNEIOA-UHFFFAOYSA-N
Compound name
6-tert-butyl-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.14563 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15291 178.2
[M+Na]+ 346.13485 186.9
[M-H]- 322.13835 182.7
[M+NH4]+ 341.17945 191.2
[M+K]+ 362.10879 179.8
[M+H-H2O]+ 306.14289 169.3
[M+HCOO]- 368.14383 191.8
[M+CH3COO]- 382.15948 188.2
[M+Na-2H]- 344.12030 182.4
[M]+ 323.14508 179.9
[M]- 323.14618 179.9
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.