CID 118984417

J47b2pm0r9

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CC1CCC[C@H]2[C@@H]1C(=O)OC2=O

InChI

InChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3/t5?,6-,7+/m0/s1

InChIKey

QXBYUPMEYVDXIQ-BOJSHJERSA-N

Compound name

(3aR,7aS)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2487
Patents: 168.07864 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	169.085916	132.2
[M+Na]+	191.067858	140.3
[M-H]-	167.071364	137.3
[M+NH4]+	186.112463	154.6
[M+K]+	207.041798	139.7
[M+H-H2O]+	151.075900	128.1
[M+HCOO]-	213.076841	151.7
[M+CH3COO]-	227.092491	178.1
[M+Na-2H]-	189.053306	136.4
[M]+	168.07809142	130.6
[M]-	168.07918858	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe