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]+ 268.096816 164.7
[M+Na]+ 290.078758 173.5
[M-H]- 266.082264 169.8
[M+NH4]+ 285.123363 178.8
[M+K]+ 306.052698 169.0
[M+H-H2O]+ 250.086800 150.4
[M+HCOO]- 312.087741 183.5
[M+CH3COO]- 326.103391 207.3
[M+Na-2H]- 288.064206 167.7
[M]+ 267.08899142 161.4
[M]- 267.09008858 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.