CID 12017526

Schembl7152017

Structural Information

Molecular Formula
C17H20O5
SMILES
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C(C)(C)C
InChI
InChI=1S/C17H20O5/c1-5-6-10-7-14(19)22-13-9-11(8-12(18)15(10)13)21-16(20)17(2,3)4/h7-9,18H,5-6H2,1-4H3
InChIKey
JXOUTXITDMAMHJ-UHFFFAOYSA-N
Compound name
(5-hydroxy-2-oxo-4-propylchromen-7-yl) 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

304.13107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13835 168.4
[M+Na]+ 327.12029 177.5
[M-H]- 303.12379 173.1
[M+NH4]+ 322.16489 183.3
[M+K]+ 343.09423 176.2
[M+H-H2O]+ 287.12833 162.3
[M+HCOO]- 349.12927 186.5
[M+CH3COO]- 363.14492 204.1
[M+Na-2H]- 325.10574 173.3
[M]+ 304.13052 174.9
[M]- 304.13162 174.9
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