CID 2758031

3,4-dibenzyloxyphenylacetonitrile

Structural Information

Molecular Formula
C22H19NO2
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)CC#N)OCC3=CC=CC=C3
InChI
InChI=1S/C22H19NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13,16-17H2
InChIKey
JVNGVPICFBYTGS-UHFFFAOYSA-N
Compound name
2-[3,4-bis(phenylmethoxy)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

329.14157 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.148846 183.3
[M+Na]+ 352.130788 192.3
[M-H]- 328.134294 190.0
[M+NH4]+ 347.175393 194.8
[M+K]+ 368.104728 184.0
[M+H-H2O]+ 312.138830 167.2
[M+HCOO]- 374.139771 202.5
[M+CH3COO]- 388.155421 192.3
[M+Na-2H]- 350.116236 186.7
[M]+ 329.14102142 180.0
[M]- 329.14211858 180.0
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

patents stripe