CID 3001450

Chembl36474

Structural Information

Molecular Formula
C16H14N2OS
SMILES
CC1=C(NC(=S)NC1=O)CC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C16H14N2OS/c1-10-14(17-16(20)18-15(10)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8H,9H2,1H3,(H2,17,18,19,20)
InChIKey
GQAHVBAGJKSHHJ-UHFFFAOYSA-N
Compound name
5-methyl-6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.08267 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08995 162.2
[M+Na]+ 305.07189 173.1
[M-H]- 281.07539 165.2
[M+NH4]+ 300.11649 176.1
[M+K]+ 321.04583 164.3
[M+H-H2O]+ 265.07993 154.5
[M+HCOO]- 327.08087 175.6
[M+CH3COO]- 341.09652 173.1
[M+Na-2H]- 303.05734 165.9
[M]+ 282.08212 162.0
[M]- 282.08322 162.0
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.