CID 244693

Benzeneacetonitrile, .alpha.-(benzoyloxy)-4-methoxy-

Structural Information

Molecular Formula
C16H13NO3
SMILES
COC1=CC=C(C=C1)C(C#N)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H13NO3/c1-19-14-9-7-12(8-10-14)15(11-17)20-16(18)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKey
UZTVZFUYUHGEIA-UHFFFAOYSA-N
Compound name
[cyano-(4-methoxyphenyl)methyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.08954 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 164.7
[M+Na]+ 290.07876 173.5
[M-H]- 266.08226 169.8
[M+NH4]+ 285.12336 178.8
[M+K]+ 306.05270 169.0
[M+H-H2O]+ 250.08680 150.4
[M+HCOO]- 312.08774 183.5
[M+CH3COO]- 326.10339 207.3
[M+Na-2H]- 288.06421 167.7
[M]+ 267.08899 161.4
[M]- 267.09009 161.4
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

No patent data available for this compound.