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

36
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.