CID 24745678

Chembl472582

Structural Information

Molecular Formula
C15H18O4
SMILES
C1CCC(CC1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C15H18O4/c16-13-8-6-11(10-14(13)17)7-9-15(18)19-12-4-2-1-3-5-12/h6-10,12,16-17H,1-5H2/b9-7+
InChIKey
QWUCIPASPYORAC-VQHVLOKHSA-N
Compound name
cyclohexyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

262.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 160.0
[M+Na]+ 285.109718 164.2
[M-H]- 261.113224 163.1
[M+NH4]+ 280.154323 174.8
[M+K]+ 301.083658 160.6
[M+H-H2O]+ 245.117760 153.0
[M+HCOO]- 307.118701 176.9
[M+CH3COO]- 321.134351 189.6
[M+Na-2H]- 283.095166 161.1
[M]+ 262.11995142 155.8
[M]- 262.12104858 155.8
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