CID 11573022

2-[1-[(3,5-dimethylphenyl)methyl]-6-thioxo-pyrimidin-2-yl]sulfanylacetonitrile

Structural Information

Molecular Formula
C15H15N3S2
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN=C2SCC#N)C
InChI
InChI=1S/C15H15N3S2/c1-11-7-12(2)9-13(8-11)10-18-14(19)3-5-17-15(18)20-6-4-16/h3,5,7-9H,6,10H2,1-2H3
InChIKey
NZOMLKOCHIOJDM-UHFFFAOYSA-N
Compound name
2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.07074 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07802 169.9
[M+Na]+ 324.05996 182.2
[M-H]- 300.06346 173.8
[M+NH4]+ 319.10456 182.5
[M+K]+ 340.03390 175.1
[M+H-H2O]+ 284.06800 155.7
[M+HCOO]- 346.06894 177.8
[M+CH3COO]- 360.08459 179.4
[M+Na-2H]- 322.04541 169.1
[M]+ 301.07019 168.4
[M]- 301.07129 168.4
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.