CID 3987924

25912-36-1

Structural Information

Molecular Formula
C11H10N2OS
SMILES
C1=CC=C(C=C1)CC2=CNC(=S)NC2=O
InChI
InChI=1S/C11H10N2OS/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKey
IQONBPISLRWNJP-UHFFFAOYSA-N
Compound name
5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

218.05139 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.05867 144.4
[M+Na]+ 241.04061 154.4
[M-H]- 217.04411 146.5
[M+NH4]+ 236.08521 159.6
[M+K]+ 257.01455 147.2
[M+H-H2O]+ 201.04865 137.2
[M+HCOO]- 263.04959 159.7
[M+CH3COO]- 277.06524 156.2
[M+Na-2H]- 239.02606 148.6
[M]+ 218.05084 142.7
[M]- 218.05194 142.7
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

patents stripe