CID 85689

Hexahydrophthalic anhydride

Structural Information

Molecular Formula
C8H10O3
SMILES
C1CCC2C(C1)C(=O)OC2=O
InChI
InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2
InChIKey
MUTGBJKUEZFXGO-UHFFFAOYSA-N
Compound name
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

137
References

86923
Patents

154.06299 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 128.0
[M+Na]+ 177.052208 135.5
[M-H]- 153.055714 132.9
[M+NH4]+ 172.096813 150.7
[M+K]+ 193.026148 135.3
[M+H-H2O]+ 137.060250 123.7
[M+HCOO]- 199.061191 147.9
[M+CH3COO]- 213.076841 173.8
[M+Na-2H]- 175.037656 133.3
[M]+ 154.06244142 125.7
[M]- 154.06353858 125.7
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