CID 88177

5-chlorobarbituric acid

Structural Information

Molecular Formula

C₄H₃ClN₂O₃

SMILES

C1(C(=O)NC(=O)NC1=O)Cl

InChI

InChI=1S/C4H3ClN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,(H2,6,7,8,9,10)

InChIKey

XDDWKERRJNWQIL-UHFFFAOYSA-N

Compound name

5-chloro-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 161.98322 Da
Monoisotopic Mass: -0.6
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]+	162.99050	127.6
[M+Na]+	184.97244	138.8
[M+NH4]+	180.01704	133.7
[M+K]+	200.94638	134.7
[M-H]-	160.97594	125.7
[M+Na-2H]-	182.95789	130.5
[M]+	161.98267	128.4
[M]-	161.98377	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe