CID 12304519

Tn12632

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)C
InChI
InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3
InChIKey
HYBIDSYXKTYHCM-UHFFFAOYSA-N
Compound name
9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

264.13617 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 156.6
[M+Na]+ 287.125388 165.8
[M-H]- 263.128894 161.4
[M+NH4]+ 282.169993 179.8
[M+K]+ 303.099328 163.1
[M+H-H2O]+ 247.133430 153.0
[M+HCOO]- 309.134371 170.8
[M+CH3COO]- 323.150021 195.9
[M+Na-2H]- 285.110836 160.4
[M]+ 264.13562142 155.7
[M]- 264.13671858 155.7
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