CID 697057

36822-11-4

Structural Information

Molecular Formula
C10H8N2OS
SMILES
C1=CC=C(C=C1)C2=CC(=O)NC(=S)N2
InChI
InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKey
XEKNACRTWJHOCE-UHFFFAOYSA-N
Compound name
6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

242
Patents

204.03574 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.043016 140.1
[M+Na]+ 227.024958 150.6
[M-H]- 203.028464 142.3
[M+NH4]+ 222.069563 155.8
[M+K]+ 242.998898 143.5
[M+H-H2O]+ 187.033000 133.1
[M+HCOO]- 249.033941 155.7
[M+CH3COO]- 263.049591 152.4
[M+Na-2H]- 225.010406 144.7
[M]+ 204.03519142 138.1
[M]- 204.03628858 138.1
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

patents stripe