CID 545130

Thellungianin g

Structural Information

Molecular Formula
C15H20O4
SMILES
CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C2C(O2)C
InChI
InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3
InChIKey
VXWVNVFBEJTTKA-UHFFFAOYSA-N
Compound name
[4-methoxy-2-(3-methyloxiran-2-yl)phenyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

27
Patents

264.13617 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 158.8
[M+Na]+ 287.12539 168.0
[M-H]- 263.12889 167.4
[M+NH4]+ 282.16999 170.1
[M+K]+ 303.09933 166.9
[M+H-H2O]+ 247.13343 151.7
[M+HCOO]- 309.13437 179.8
[M+CH3COO]- 323.15002 202.2
[M+Na-2H]- 285.11084 161.0
[M]+ 264.13562 167.5
[M]- 264.13672 167.5
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