CID 135409489

2-benzylsulfanyl-4-hydroxy-6-(2-thienyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C16H11N3OS2
SMILES
C1=CC=C(C=C1)CSC2=NC(=C(C(=O)N2)C#N)C3=CC=CS3
InChI
InChI=1S/C16H11N3OS2/c17-9-12-14(13-7-4-8-21-13)18-16(19-15(12)20)22-10-11-5-2-1-3-6-11/h1-8H,10H2,(H,18,19,20)
InChIKey
LZHJMSROMCBPFV-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.03436 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04164 181.0
[M+Na]+ 348.02358 194.1
[M-H]- 324.02708 186.3
[M+NH4]+ 343.06818 193.3
[M+K]+ 363.99752 185.3
[M+H-H2O]+ 308.03162 166.9
[M+HCOO]- 370.03256 189.9
[M+CH3COO]- 384.04821 190.1
[M+Na-2H]- 346.00903 179.7
[M]+ 325.03381 178.0
[M]- 325.03491 178.0
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.