CID 3008627

Hydrouracil, 3-octyl-2-thio-

Structural Information

Molecular Formula

C₁₂H₂₂N₂OS

SMILES

CCCCCCCCN1C(=O)CCNC1=S

InChI

InChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-10-14-11(15)8-9-13-12(14)16/h2-10H2,1H3,(H,13,16)

InChIKey

DGFDUXTYYUWCOS-UHFFFAOYSA-N

Compound name

3-octyl-2-sulfanylidene-1,3-diazinan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 242.14528 Da
Monoisotopic Mass: 3.1
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]+	243.15256	157.6
[M+Na]+	265.13450	162.8
[M-H]-	241.13800	155.9
[M+NH4]+	260.17910	172.5
[M+K]+	281.10844	158.0
[M+H-H2O]+	225.14254	150.4
[M+HCOO]-	287.14348	168.1
[M+CH3COO]-	301.15913	190.6
[M+Na-2H]-	263.11995	156.1
[M]+	242.14473	156.5
[M]-	242.14583	156.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.