CID 3415762

3-chloro-5-methoxy-4-(propan-2-yloxy)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₂

SMILES

CC(C)OC1=C(C=C(C=C1Cl)C#N)OC

InChI

InChI=1S/C11H12ClNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3

InChIKey

WMMYRTPTGMOELR-UHFFFAOYSA-N

Compound name

3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 225.05565 Da
Monoisotopic Mass: 3.0
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]+	226.062926	145.0
[M+Na]+	248.044868	156.9
[M-H]-	224.048374	149.0
[M+NH4]+	243.089473	163.0
[M+K]+	264.018808	153.1
[M+H-H2O]+	208.052910	134.0
[M+HCOO]-	270.053851	161.0
[M+CH3COO]-	284.069501	201.9
[M+Na-2H]-	246.030316	148.5
[M]+	225.05510142	145.5
[M]-	225.05619858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe