CID 13114184

2-(methylthio)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C6H5N3S
SMILES
CSC1=NC=C(C=N1)C#N
InChI
InChI=1S/C6H5N3S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,1H3
InChIKey
NCVUCROTSCMJDI-UHFFFAOYSA-N
Compound name
2-methylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

151.02042 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02770 126.4
[M+Na]+ 174.00964 139.3
[M+NH4]+ 169.05424 131.9
[M+K]+ 189.98358 128.5
[M-H]- 150.01314 121.0
[M+Na-2H]- 171.99509 131.2
[M]+ 151.01987 126.4
[M]- 151.02097 126.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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