CID 86876

Hexahydro-4-methylphthalic anhydride

Structural Information

Molecular Formula
C9H12O3
SMILES
CC1CCC2C(C1)C(=O)OC2=O
InChI
InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
InChIKey
FKBMTBAXDISZGN-UHFFFAOYSA-N
Compound name
5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

9689
Patents

168.07864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 132.2
[M+Na]+ 191.06786 140.3
[M-H]- 167.07136 137.3
[M+NH4]+ 186.11246 154.6
[M+K]+ 207.04180 139.7
[M+H-H2O]+ 151.07590 128.1
[M+HCOO]- 213.07684 151.7
[M+CH3COO]- 227.09249 178.1
[M+Na-2H]- 189.05331 136.4
[M]+ 168.07809 130.6
[M]- 168.07919 130.6
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