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]+ 263.12778 160.0
[M+Na]+ 285.10972 164.2
[M-H]- 261.11322 163.1
[M+NH4]+ 280.15432 174.8
[M+K]+ 301.08366 160.6
[M+H-H2O]+ 245.11776 153.0
[M+HCOO]- 307.11870 176.9
[M+CH3COO]- 321.13435 189.6
[M+Na-2H]- 283.09517 161.1
[M]+ 262.11995 155.8
[M]- 262.12105 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.