CID 492807

Schembl6635668

Structural Information

Molecular Formula
C16H14ClN3S
SMILES
CC1=C(N=C(N=C1Cl)SCC2=CC3=CC=CC=C3C=C2)N
InChI
InChI=1S/C16H14ClN3S/c1-10-14(17)19-16(20-15(10)18)21-9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKey
MSGHDRNUVZWTJP-UHFFFAOYSA-N
Compound name
6-chloro-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

315.0597 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06698 169.0
[M+Na]+ 338.04892 180.2
[M-H]- 314.05242 173.9
[M+NH4]+ 333.09352 183.4
[M+K]+ 354.02286 171.9
[M+H-H2O]+ 298.05696 161.0
[M+HCOO]- 360.05790 180.6
[M+CH3COO]- 374.07355 180.2
[M+Na-2H]- 336.03437 172.8
[M]+ 315.05915 172.8
[M]- 315.06025 172.8
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

patents stripe