CID 295757

770-30-9

Structural Information

Molecular Formula
C6H6N4S
SMILES
CSC1=NC=C(C(=N1)N)C#N
InChI
InChI=1S/C6H6N4S/c1-11-6-9-3-4(2-7)5(8)10-6/h3H,1H3,(H2,8,9,10)
InChIKey
VYDHBDPZNLVELI-UHFFFAOYSA-N
Compound name
4-amino-2-methylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

77
Patents

166.03131 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03859 133.4
[M+Na]+ 189.02053 144.5
[M-H]- 165.02403 134.5
[M+NH4]+ 184.06513 149.8
[M+K]+ 204.99447 142.2
[M+H-H2O]+ 149.02857 120.0
[M+HCOO]- 211.02951 147.8
[M+CH3COO]- 225.04516 191.6
[M+Na-2H]- 187.00598 137.3
[M]+ 166.03076 129.0
[M]- 166.03186 129.0
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