CID 29040640

1036470-23-1

Structural Information

Molecular Formula
C16H14ClNO2
SMILES
COC1=C(C=CC(=C1)CCl)OCC2=CC(=CC=C2)C#N
InChI
InChI=1S/C16H14ClNO2/c1-19-16-8-12(9-17)5-6-15(16)20-11-14-4-2-3-13(7-14)10-18/h2-8H,9,11H2,1H3
InChIKey
PCSUAWCTMRHOEP-UHFFFAOYSA-N
Compound name
3-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.07132 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07860 164.7
[M+Na]+ 310.06054 176.5
[M-H]- 286.06404 170.3
[M+NH4]+ 305.10514 179.9
[M+K]+ 326.03448 169.5
[M+H-H2O]+ 270.06858 151.6
[M+HCOO]- 332.06952 181.1
[M+CH3COO]- 346.08517 210.6
[M+Na-2H]- 308.04599 168.5
[M]+ 287.07077 164.9
[M]- 287.07187 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.