CID 171594

4-methoxy-2,5,6-trichloroisophthalonitrile

Structural Information

Molecular Formula

C₉H₃Cl₃N₂O

SMILES

COC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

InChI

InChI=1S/C9H3Cl3N2O/c1-15-9-5(3-14)6(10)4(2-13)7(11)8(9)12/h1H3

InChIKey

UXQSHXVXPDJKJU-UHFFFAOYSA-N

Compound name

2,4,5-trichloro-6-methoxybenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 259.9311 Da
Monoisotopic Mass: 3.2
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]+	260.938376	154.4
[M+Na]+	282.920318	168.2
[M-H]-	258.923824	157.9
[M+NH4]+	277.964923	167.4
[M+K]+	298.894258	162.1
[M+H-H2O]+	242.928360	143.0
[M+HCOO]-	304.929301	158.8
[M+CH3COO]-	318.944951	222.8
[M+Na-2H]-	280.905766	155.4
[M]+	259.93055142	150.7
[M]-	259.93164858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe