CID 13020411

69114-85-8

Structural Information

Molecular Formula
C16H14O5
SMILES
C1COC2=C(C=CC(=C2O1)C(=O)O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H14O5/c17-16(18)12-6-7-13(15-14(12)19-8-9-20-15)21-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,17,18)
InChIKey
NYUOYBBDYFPVSL-UHFFFAOYSA-N
Compound name
5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

286.08414 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.091416 162.0
[M+Na]+ 309.073358 168.3
[M-H]- 285.076864 169.3
[M+NH4]+ 304.117963 174.7
[M+K]+ 325.047298 167.8
[M+H-H2O]+ 269.081400 154.0
[M+HCOO]- 331.082341 179.4
[M+CH3COO]- 345.097991 197.3
[M+Na-2H]- 307.058806 168.7
[M]+ 286.08359142 163.7
[M]- 286.08468858 163.7
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

patents stripe