CID 5469051

Nsc682092

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCC(=O)O
InChI
InChI=1S/C18H16O5/c1-22-15-9-5-14(6-10-15)17(19)11-4-13-2-7-16(8-3-13)23-12-18(20)21/h2-11H,12H2,1H3,(H,20,21)/b11-4+
InChIKey
QAPTYDCXRZEIMB-NYYWCZLTSA-N
Compound name
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

312.09976 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 170.6
[M+Na]+ 335.08898 176.7
[M-H]- 311.09248 175.8
[M+NH4]+ 330.13358 184.0
[M+K]+ 351.06292 173.4
[M+H-H2O]+ 295.09702 162.5
[M+HCOO]- 357.09796 191.7
[M+CH3COO]- 371.11361 202.8
[M+Na-2H]- 333.07443 172.4
[M]+ 312.09921 173.7
[M]- 312.10031 173.7
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