CID 5320052

Neobavachalcone

Structural Information

Molecular Formula
C17H14O5
SMILES
COC1=CC(=C(C=C1C=O)C(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C17H14O5/c1-22-17-9-16(21)14(8-12(17)10-18)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+
InChIKey
CMPZYNFZRHFABH-QPJJXVBHSA-N
Compound name
4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-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]+ 299.09142 165.5
[M+Na]+ 321.07336 173.7
[M-H]- 297.07686 170.2
[M+NH4]+ 316.11796 179.4
[M+K]+ 337.04730 169.4
[M+H-H2O]+ 281.08140 158.2
[M+HCOO]- 343.08234 186.4
[M+CH3COO]- 357.09799 199.2
[M+Na-2H]- 319.05881 167.2
[M]+ 298.08359 167.9
[M]- 298.08469 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