CID 522804

4-benzyloxyphenylacetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

115
Patents

223.09972 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.10700 152.8
[M+Na]+ 246.08894 162.6
[M-H]- 222.09244 158.0
[M+NH4]+ 241.13354 168.9
[M+K]+ 262.06288 156.7
[M+H-H2O]+ 206.09698 139.0
[M+HCOO]- 268.09792 173.3
[M+CH3COO]- 282.11357 200.8
[M+Na-2H]- 244.07439 158.8
[M]+ 223.09917 148.7
[M]- 223.10027 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