CID 3016472

Methylhexahydrophthalic anhydride

Structural Information

Molecular Formula
C9H12O3
SMILES
CC12CCCCC1C(=O)OC2=O
InChI
InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3
InChIKey
VYKXQOYUCMREIS-UHFFFAOYSA-N
Compound name
7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

33566
Patents

168.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 134.6
[M+Na]+ 191.06786 144.7
[M+NH4]+ 186.11246 144.7
[M+K]+ 207.04180 139.6
[M-H]- 167.07136 136.9
[M+Na-2H]- 189.05331 138.4
[M]+ 168.07809 136.6
[M]- 168.07919 136.6
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