CID 13114184

38275-43-3

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

98
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 128.0
[M+Na]+ 174.00964 139.4
[M-H]- 150.01314 129.4
[M+NH4]+ 169.05424 145.4
[M+K]+ 189.98358 137.3
[M+H-H2O]+ 134.01768 114.7
[M+HCOO]- 196.01862 142.3
[M+CH3COO]- 210.03427 186.9
[M+Na-2H]- 171.99509 133.3
[M]+ 151.01987 125.0
[M]- 151.02097 125.0
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