CID 170987

4,7-epoxyisobenzofuran-1(3h)-one, hexahydro-, (3a-alpha,4-beta,7-beta,7a-alpha)-

Structural Information

Molecular Formula
C8H10O3
SMILES
C1C[C@H]2[C@H]3[C@@H]([C@@H]1O2)COC3=O
InChI
InChI=1S/C8H10O3/c9-8-7-4(3-10-8)5-1-2-6(7)11-5/h4-7H,1-3H2/t4-,5-,6+,7-/m1/s1
InChIKey
ZMBDOIYQGZHKEU-MVIOUDGNSA-N
Compound name
(1S,2R,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

154.06299 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 129.4
[M+Na]+ 177.052208 138.0
[M-H]- 153.055714 134.6
[M+NH4]+ 172.096813 155.6
[M+K]+ 193.026148 138.7
[M+H-H2O]+ 137.060250 127.8
[M+HCOO]- 199.061191 148.9
[M+CH3COO]- 213.076841 144.2
[M+Na-2H]- 175.037656 133.9
[M]+ 154.06244142 130.6
[M]- 154.06353858 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

No literature data available for this compound.

Patent stripe

patents stripe