CID 10356602

1(2h)-pyrimidineacetonitrile, 3-[(3,5-dimethylphenyl)methyl]-3,4-dihydro-2-oxo-4-thioxo-

Structural Information

Molecular Formula
C15H15N3OS
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC#N)C
InChI
InChI=1S/C15H15N3OS/c1-11-7-12(2)9-13(8-11)10-18-14(20)3-5-17(6-4-16)15(18)19/h3,5,7-9H,6,10H2,1-2H3
InChIKey
BKYYMGQYNDGWGF-UHFFFAOYSA-N
Compound name
2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.0936 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10088 166.9
[M+Na]+ 308.08282 179.7
[M-H]- 284.08632 170.9
[M+NH4]+ 303.12742 179.7
[M+K]+ 324.05676 173.4
[M+H-H2O]+ 268.09086 152.2
[M+HCOO]- 330.09180 180.1
[M+CH3COO]- 344.10745 211.6
[M+Na-2H]- 306.06827 167.2
[M]+ 285.09305 165.5
[M]- 285.09415 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.