CID 12034742

Chembl118111

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C16H22O4/c1-2-3-4-5-6-11-20-16(19)10-8-13-7-9-14(17)15(18)12-13/h7-10,12,17-18H,2-6,11H2,1H3/b10-8+
InChIKey
MVBSOBMQLAJJRB-CSKARUKUSA-N
Compound name
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

278.1518 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 166.7
[M+Na]+ 301.14102 172.3
[M-H]- 277.14452 167.0
[M+NH4]+ 296.18562 181.7
[M+K]+ 317.11496 168.4
[M+H-H2O]+ 261.14906 160.2
[M+HCOO]- 323.15000 186.2
[M+CH3COO]- 337.16565 195.6
[M+Na-2H]- 299.12647 167.6
[M]+ 278.15125 169.7
[M]- 278.15235 169.7
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