CID 56843073

2(3h)-benzofuranone, hexahydro-4-hydroxy-3a-methyl-6-(1-methylethyl)-, (3as-(3a-alpha,4-alpha,6-alpha,7a-alpha))-

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)C1=C[C@@H]([C@@]2(CC(=O)OC2=C1)C)O
InChI
InChI=1S/C12H16O3/c1-7(2)8-4-9(13)12(3)6-11(14)15-10(12)5-8/h4-5,7,9,13H,6H2,1-3H3/t9-,12-/m0/s1
InChIKey
SCZBYGMMBLTJQG-CABZTGNLSA-N
Compound name
(3aS,4S)-4-hydroxy-3a-methyl-6-propan-2-yl-3,4-dihydro-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 144.1
[M+Na]+ 231.09916 152.9
[M-H]- 207.10266 148.5
[M+NH4]+ 226.14376 166.5
[M+K]+ 247.07310 151.6
[M+H-H2O]+ 191.10720 140.4
[M+HCOO]- 253.10814 162.8
[M+CH3COO]- 267.12379 185.1
[M+Na-2H]- 229.08461 148.2
[M]+ 208.10939 145.1
[M]- 208.11049 145.1
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

No patent data available for this compound.