CID 14523642

(e)-4-(3-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O)OC
InChI
InChI=1S/C18H16O5/c1-22-16-10-8-14(11-17(16)23-2)15(19)9-5-12-3-6-13(7-4-12)18(20)21/h3-11H,1-2H3,(H,20,21)/b9-5+
InChIKey
OLYUYUJVNSXGGP-WEVVVXLNSA-N
Compound name
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

312.09976 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.107036 169.9
[M+Na]+ 335.088978 176.9
[M-H]- 311.092484 175.5
[M+NH4]+ 330.133583 183.6
[M+K]+ 351.062918 173.7
[M+H-H2O]+ 295.097020 162.1
[M+HCOO]- 357.097961 191.0
[M+CH3COO]- 371.113611 204.1
[M+Na-2H]- 333.074426 171.0
[M]+ 312.09921142 173.5
[M]- 312.10030858 173.5
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