CID 2735805

4-(4-chlorophenyl)-2-pyrimidinethiol

Structural Information

Molecular Formula
C10H7ClN2S
SMILES
C1=CC(=CC=C1C2=CC=NC(=S)N2)Cl
InChI
InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
InChIKey
TWKIWOOKHPWUIM-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

34
Patents

222.00185 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.00913 141.5
[M+Na]+ 244.99107 152.8
[M-H]- 220.99457 144.9
[M+NH4]+ 240.03567 158.2
[M+K]+ 260.96501 145.4
[M+H-H2O]+ 204.99911 134.9
[M+HCOO]- 267.00005 153.5
[M+CH3COO]- 281.01570 154.2
[M+Na-2H]- 242.97652 146.1
[M]+ 222.00130 142.5
[M]- 222.00240 142.5
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