CID 5318608

Isoneobavachalcone

Structural Information

Molecular Formula
C17H14O5
SMILES
COC1=C(C=C(C(=C1)O)C=O)C(=O)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+
InChIKey
BEHXEFBQMCUZNX-QPJJXVBHSA-N
Compound name
2-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

298.08414 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.091416 165.5
[M+Na]+ 321.073358 173.7
[M-H]- 297.076864 170.2
[M+NH4]+ 316.117963 179.4
[M+K]+ 337.047298 169.4
[M+H-H2O]+ 281.081400 158.2
[M+HCOO]- 343.082341 186.4
[M+CH3COO]- 357.097991 199.2
[M+Na-2H]- 319.058806 167.2
[M]+ 298.08359142 167.9
[M]- 298.08468858 167.9
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