CID 3057451

74039-22-8

Structural Information

Molecular Formula

C₆H₃Cl₅N₂O

SMILES

COC1=NC(=NC(=C1Cl)C(Cl)(Cl)Cl)Cl

InChI

InChI=1S/C6H3Cl5N2O/c1-14-4-2(7)3(6(9,10)11)12-5(8)13-4/h1H3

InChIKey

JWXUCIUFGNVCKD-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-methoxy-6-(trichloromethyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 293.8688 Da
Monoisotopic Mass: 3.8
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]+	294.87608	154.0
[M+Na]+	316.85802	164.0
[M-H]-	292.86152	150.2
[M+NH4]+	311.90262	167.1
[M+K]+	332.83196	159.8
[M+H-H2O]+	276.86606	149.3
[M+HCOO]-	338.86700	148.5
[M+CH3COO]-	352.88265	199.5
[M+Na-2H]-	314.84347	156.1
[M]+	293.86825	154.4
[M]-	293.86935	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe