CID 135434171

Benzyl 2-(5-cyano-4-cyclohexyl-6-hydroxy-pyrimidin-2-yl)sulfanylacetate

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
C1CCC(CC1)C2=C(C(=O)NC(=N2)SCC(=O)OCC3=CC=CC=C3)C#N
InChI
InChI=1S/C20H21N3O3S/c21-11-16-18(15-9-5-2-6-10-15)22-20(23-19(16)25)27-13-17(24)26-12-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-10,12-13H2,(H,22,23,25)
InChIKey
GFNVESYTLSKZNW-UHFFFAOYSA-N
Compound name
benzyl 2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13037 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 192.5
[M+Na]+ 406.11959 199.7
[M-H]- 382.12309 195.6
[M+NH4]+ 401.16419 199.4
[M+K]+ 422.09353 192.0
[M+H-H2O]+ 366.12763 176.1
[M+HCOO]- 428.12857 199.8
[M+CH3COO]- 442.14422 221.8
[M+Na-2H]- 404.10504 190.7
[M]+ 383.12982 186.0
[M]- 383.13092 186.0
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.