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]+ 293.174726 171.4
[M+Na]+ 315.156668 176.4
[M-H]- 291.160174 171.6
[M+NH4]+ 310.201273 185.8
[M+K]+ 331.130608 172.8
[M+H-H2O]+ 275.164710 164.9
[M+HCOO]- 337.165651 189.6
[M+CH3COO]- 351.181301 199.5
[M+Na-2H]- 313.142116 170.5
[M]+ 292.16690142 174.2
[M]- 292.16799858 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.