CID 21274708

871254-62-5

Structural Information

Molecular Formula

C₆H₄Cl₂N₂O

SMILES

CC(=O)C1=CN=C(N=C1Cl)Cl

InChI

InChI=1S/C6H4Cl2N2O/c1-3(11)4-2-9-6(8)10-5(4)7/h2H,1H3

InChIKey

LQPFSUBPAKSGQX-UHFFFAOYSA-N

Compound name

1-(2,4-dichloropyrimidin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 189.97006 Da
Monoisotopic Mass: 1.8
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]+	190.97734	130.2
[M+Na]+	212.95928	141.7
[M-H]-	188.96278	131.0
[M+NH4]+	208.00388	148.7
[M+K]+	228.93322	137.5
[M+H-H2O]+	172.96732	124.8
[M+HCOO]-	234.96826	142.7
[M+CH3COO]-	248.98391	180.6
[M+Na-2H]-	210.94473	136.4
[M]+	189.96951	133.6
[M]-	189.97061	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe