CID 685814

Benzylthiouracil

Structural Information

Molecular Formula
C11H10N2OS
SMILES
C1=CC=C(C=C1)CC2=CC(=O)NC(=S)N2
InChI
InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKey
PNXBXCRWXNESOV-UHFFFAOYSA-N
Compound name
6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

35
References

73
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 145.4
[M+Na]+ 241.04061 160.3
[M+NH4]+ 236.08521 153.4
[M+K]+ 257.01455 150.9
[M-H]- 217.04411 148.2
[M+Na-2H]- 239.02606 153.8
[M]+ 218.05084 148.8
[M]- 218.05194 148.8
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