CID 470504

Chembl124140

Structural Information

Molecular Formula
C16H12N4S
SMILES
C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=N3)N)C#N
InChI
InChI=1S/C16H12N4S/c17-9-14-8-15(18)20-16(19-14)21-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-8H,10H2,(H2,18,19,20)
InChIKey
RYAYFARBZXVJPF-UHFFFAOYSA-N
Compound name
6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

292.07828 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.085556 171.0
[M+Na]+ 315.067498 182.7
[M-H]- 291.071004 174.2
[M+NH4]+ 310.112103 183.3
[M+K]+ 331.041438 174.3
[M+H-H2O]+ 275.075540 155.8
[M+HCOO]- 337.076481 183.7
[M+CH3COO]- 351.092131 180.2
[M+Na-2H]- 313.052946 174.9
[M]+ 292.07773142 166.7
[M]- 292.07882858 166.7
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

patents stripe