CID 135409501

4-benzyl-2-benzylsulfanyl-6-hydroxy-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C19H15N3OS
SMILES
C1=CC=C(C=C1)CC2=C(C(=O)NC(=N2)SCC3=CC=CC=C3)C#N
InChI
InChI=1S/C19H15N3OS/c20-12-16-17(11-14-7-3-1-4-8-14)21-19(22-18(16)23)24-13-15-9-5-2-6-10-15/h1-10H,11,13H2,(H,21,22,23)
InChIKey
MUSAXAVIKOCERJ-UHFFFAOYSA-N
Compound name
4-benzyl-2-benzylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0936 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10088 183.1
[M+Na]+ 356.08282 193.9
[M-H]- 332.08632 187.1
[M+NH4]+ 351.12742 192.4
[M+K]+ 372.05676 184.6
[M+H-H2O]+ 316.09086 166.9
[M+HCOO]- 378.09180 194.8
[M+CH3COO]- 392.10745 191.1
[M+Na-2H]- 354.06827 184.6
[M]+ 333.09305 178.6
[M]- 333.09415 178.6
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.