CID 54691083

Chembl57231

Structural Information

Molecular Formula
C18H20O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3=C(CCCC3)OC2=O)O
InChI
InChI=1S/C18H20O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3
InChIKey
NDZGQQWWTOUSKJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

284.14124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.148516 165.1
[M+Na]+ 307.130458 171.6
[M-H]- 283.133964 171.7
[M+NH4]+ 302.175063 179.8
[M+K]+ 323.104398 168.4
[M+H-H2O]+ 267.138500 157.4
[M+HCOO]- 329.139441 182.4
[M+CH3COO]- 343.155091 199.8
[M+Na-2H]- 305.115906 169.2
[M]+ 284.14069142 164.4
[M]- 284.14178858 164.4
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