CID 81442

6972-27-6

Structural Information

Molecular Formula

C₆H₇ClN₂O₂

SMILES

CN1C(=CC(=O)N(C1=O)C)Cl

InChI

InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3

InChIKey

VATQPUHLFQHDBD-UHFFFAOYSA-N

Compound name

6-chloro-1,3-dimethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 201
Patents: 174.0196 Da
Monoisotopic Mass: 0.2
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]+	175.02688	127.1
[M+Na]+	197.00882	140.7
[M-H]-	173.01232	129.4
[M+NH4]+	192.05342	146.6
[M+K]+	212.98276	137.3
[M+H-H2O]+	157.01686	121.7
[M+HCOO]-	219.01780	146.1
[M+CH3COO]-	233.03345	178.6
[M+Na-2H]-	194.99427	133.7
[M]+	174.01905	131.7
[M]-	174.02015	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe