CID 16206065

94213-27-1

Structural Information

Molecular Formula
C16H13NO4
SMILES
CC(=O)OC(C#N)(C1=CC(=CC=C1)OC2=CC=CC=C2)O
InChI
InChI=1S/C16H13NO4/c1-12(18)21-16(19,11-17)13-6-5-9-15(10-13)20-14-7-3-2-4-8-14/h2-10,19H,1H3
InChIKey
JVQCKDMHSUNKRM-UHFFFAOYSA-N
Compound name
[cyano-hydroxy-(3-phenoxyphenyl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08447 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.091746 170.5
[M+Na]+ 306.073688 179.2
[M-H]- 282.077194 174.6
[M+NH4]+ 301.118293 183.4
[M+K]+ 322.047628 174.9
[M+H-H2O]+ 266.081730 156.7
[M+HCOO]- 328.082671 187.5
[M+CH3COO]- 342.098321 206.5
[M+Na-2H]- 304.059136 174.6
[M]+ 283.08392142 166.8
[M]- 283.08501858 166.8
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

No patent data available for this compound.