CID 135434172

Nsc830464

Structural Information

Molecular Formula
C18H12ClN3OS
SMILES
C1=CC=C(C=C1)CSC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H12ClN3OS/c19-14-8-6-13(7-9-14)16-15(10-20)17(23)22-18(21-16)24-11-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22,23)
InChIKey
WPPJMDWVCHULBK-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.03897 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04625 184.7
[M+Na]+ 376.02819 197.4
[M-H]- 352.03169 189.1
[M+NH4]+ 371.07279 194.4
[M+K]+ 392.00213 187.2
[M+H-H2O]+ 336.03623 169.5
[M+HCOO]- 398.03717 192.6
[M+CH3COO]- 412.05282 193.1
[M+Na-2H]- 374.01364 185.6
[M]+ 353.03842 182.3
[M]- 353.03952 182.3
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.