CID 9412

Isocil

Structural Information

Molecular Formula

C₈H₁₁BrN₂O₂

SMILES

CC1=C(C(=O)N(C(=O)N1)C(C)C)Br

InChI

InChI=1S/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13)

InChIKey

PSYBGEADHLUXCS-UHFFFAOYSA-N

Compound name

5-bromo-6-methyl-3-propan-2-yl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5578
Patents: 246.0004 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]+	247.00768	138.8
[M+Na]+	268.98962	153.0
[M-H]-	244.99312	142.4
[M+NH4]+	264.03422	157.6
[M+K]+	284.96356	141.3
[M+H-H2O]+	228.99766	138.5
[M+HCOO]-	290.99860	157.1
[M+CH3COO]-	305.01425	189.3
[M+Na-2H]-	266.97507	144.5
[M]+	245.99985	158.5
[M]-	246.00095	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe