CID 5933247

Nsc666592

Structural Information

Molecular Formula
C17H16O5
SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2O)O)O
InChI
InChI=1S/C17H16O5/c18-14-11-16(20)15(19)10-13(14)6-7-17(21)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-20H,8-9H2/b7-6+
InChIKey
QJEKLVWUQDJCQE-VOTSOKGWSA-N
Compound name
2-phenylethyl (E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

300.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 168.0
[M+Na]+ 323.08898 174.7
[M-H]- 299.09248 170.9
[M+NH4]+ 318.13358 181.0
[M+K]+ 339.06292 170.0
[M+H-H2O]+ 283.09702 160.7
[M+HCOO]- 345.09796 187.2
[M+CH3COO]- 359.11361 195.7
[M+Na-2H]- 321.07443 169.8
[M]+ 300.09921 168.7
[M]- 300.10031 168.7
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