CID 58296336

89853-27-0

Structural Information

Molecular Formula
C7H8N4S
SMILES
CC1=C(C(=NC(=N1)SC)N)C#N
InChI
InChI=1S/C7H8N4S/c1-4-5(3-8)6(9)11-7(10-4)12-2/h1-2H3,(H2,9,10,11)
InChIKey
RDUGFVVYQOPZGG-UHFFFAOYSA-N
Compound name
4-amino-6-methyl-2-methylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.04697 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 137.4
[M+Na]+ 203.03619 148.8
[M-H]- 179.03969 138.6
[M+NH4]+ 198.08079 153.5
[M+K]+ 219.01013 146.3
[M+H-H2O]+ 163.04423 124.0
[M+HCOO]- 225.04517 151.5
[M+CH3COO]- 239.06082 195.3
[M+Na-2H]- 201.02164 140.2
[M]+ 180.04642 133.6
[M]- 180.04752 133.6
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

patents stripe