CID 1455

Pocapavir

Structural Information

Molecular Formula

C₂₁H₁₇Cl₃O₃

SMILES

COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=CC=C3Cl)Cl)Cl

InChI

InChI=1S/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3

InChIKey

XXMDDBVNWRWNCW-UHFFFAOYSA-N

Compound name

1,3-dichloro-2-[[4-[(2-chloro-4-methoxyphenoxy)methyl]phenyl]methoxy]benzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 16
References: 111
Patents: 422.02432 Da
Monoisotopic Mass: 6.7
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]+	423.03160	192.6
[M+Na]+	445.01354	202.8
[M-H]-	421.01704	200.4
[M+NH4]+	440.05814	204.5
[M+K]+	460.98748	195.7
[M+H-H2O]+	405.02158	184.8
[M+HCOO]-	467.02252	201.2
[M+CH3COO]-	481.03817	222.6
[M+Na-2H]-	442.99899	193.3
[M]+	422.02377	201.6
[M]-	422.02487	201.6

Literature stripe

literature stripe

Patent stripe

patents stripe