CID 15081626

Ethylsuberenol

Structural Information

Molecular Formula
C17H20O4
SMILES
CCOC(C)(C)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC
InChI
InChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3/b9-8+
InChIKey
BAIKIOHEOXKBCN-CMDGGOBGSA-N
Compound name
6-[(E)-3-ethoxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

288.13617 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14345 165.6
[M+Na]+ 311.12539 174.7
[M-H]- 287.12889 171.2
[M+NH4]+ 306.16999 181.7
[M+K]+ 327.09933 172.8
[M+H-H2O]+ 271.13343 159.1
[M+HCOO]- 333.13437 186.1
[M+CH3COO]- 347.15002 202.8
[M+Na-2H]- 309.11084 172.6
[M]+ 288.13562 172.8
[M]- 288.13672 172.8
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

patents stripe