CID 10108392

Octyl caffeate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

13
References

14
Patents

292.16745 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.174726 171.2
[M+Na]+ 315.156668 176.4
[M-H]- 291.160174 171.3
[M+NH4]+ 310.201273 185.6
[M+K]+ 331.130608 172.3
[M+H-H2O]+ 275.164710 164.5
[M+HCOO]- 337.165651 190.4
[M+CH3COO]- 351.181301 198.6
[M+Na-2H]- 313.142116 171.6
[M]+ 292.16690142 174.6
[M]- 292.16799858 174.6
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