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: 176
Patents: 218.05139 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.058666	144.4
[M+Na]+	241.040608	154.4
[M-H]-	217.044114	146.5
[M+NH4]+	236.085213	159.6
[M+K]+	257.014548	147.2
[M+H-H2O]+	201.048650	137.2
[M+HCOO]-	263.049591	159.7
[M+CH3COO]-	277.065241	156.2
[M+Na-2H]-	239.026056	148.6
[M]+	218.05084142	142.7
[M]-	218.05193858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe