CID 95391

2(3h)-benzofuranone, hexahydro-

Structural Information

Molecular Formula
C8H12O2
SMILES
C1CCC2C(C1)CC(=O)O2
InChI
InChI=1S/C8H12O2/c9-8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2
InChIKey
AQKZNTBBGPQPBG-UHFFFAOYSA-N
Compound name
3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

88
Patents

140.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 127.0
[M+Na]+ 163.07294 133.3
[M-H]- 139.07644 131.4
[M+NH4]+ 158.11754 150.0
[M+K]+ 179.04688 133.2
[M+H-H2O]+ 123.08098 122.4
[M+HCOO]- 185.08192 146.4
[M+CH3COO]- 199.09757 171.4
[M+Na-2H]- 161.05839 132.7
[M]+ 140.08317 123.4
[M]- 140.08427 123.4
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

No patent data available for this compound.