CID 519831

3-benzyloxyphenylacetonitrile

Structural Information

Molecular Formula
C15H13NO
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)CC#N
InChI
InChI=1S/C15H13NO/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14/h1-8,11H,9,12H2
InChIKey
CKZFVIPFANUBDW-UHFFFAOYSA-N
Compound name
2-(3-phenylmethoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

111
Patents

223.09972 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.106996 152.8
[M+Na]+ 246.088938 162.6
[M-H]- 222.092444 158.0
[M+NH4]+ 241.133543 168.9
[M+K]+ 262.062878 156.7
[M+H-H2O]+ 206.096980 139.0
[M+HCOO]- 268.097921 173.3
[M+CH3COO]- 282.113571 200.8
[M+Na-2H]- 244.074386 158.8
[M]+ 223.09917142 148.7
[M]- 223.10026858 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe