CID 24745677

Chembl471796

Structural Information

Molecular Formula
C17H24O4
SMILES
CCCCCCC(C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C17H24O4/c1-3-4-5-6-7-13(2)21-17(20)11-9-14-8-10-15(18)16(19)12-14/h8-13,18-19H,3-7H2,1-2H3/b11-9+
InChIKey
YMTLMBDYYVYUMW-PKNBQFBNSA-N
Compound name
octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

292.16745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 171.4
[M+Na]+ 315.15667 176.4
[M-H]- 291.16017 171.6
[M+NH4]+ 310.20127 185.8
[M+K]+ 331.13061 172.8
[M+H-H2O]+ 275.16471 164.9
[M+HCOO]- 337.16565 189.6
[M+CH3COO]- 351.18130 199.5
[M+Na-2H]- 313.14212 170.5
[M]+ 292.16690 174.2
[M]- 292.16800 174.2
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

No patent data available for this compound.