CID 2824274

Einecs 266-274-0

Structural Information

Molecular Formula
C9H7N3S
SMILES
C1=CC(=CN=C1)C2=CC=NC(=S)N2
InChI
InChI=1S/C9H7N3S/c13-9-11-5-3-8(12-9)7-2-1-4-10-6-7/h1-6H,(H,11,12,13)
InChIKey
CGQNGCGHBQHWNP-UHFFFAOYSA-N
Compound name
6-pyridin-3-yl-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

17
Patents

189.03607 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.043346 136.5
[M+Na]+ 212.025288 147.0
[M-H]- 188.028794 138.5
[M+NH4]+ 207.069893 152.1
[M+K]+ 227.999228 141.0
[M+H-H2O]+ 172.033330 128.7
[M+HCOO]- 234.034271 152.3
[M+CH3COO]- 248.049921 149.0
[M+Na-2H]- 210.010736 142.8
[M]+ 189.03552142 135.4
[M]- 189.03661858 135.4
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