CID 5275343

(1s,5s,6s)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

Structural Information

Molecular Formula
C8H10O4
SMILES
C[C@]12[C@H](C(=CC(=O)[C@H]1O2)OC)O
InChI
InChI=1S/C8H10O4/c1-8-6(10)5(11-2)3-4(9)7(8)12-8/h3,6-7,10H,1-2H3/t6-,7+,8-/m0/s1
InChIKey
AIVUQNKTJDAYQX-RNJXMRFFSA-N
Compound name
(1S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

170.0579 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06518 133.5
[M+Na]+ 193.04712 145.5
[M-H]- 169.05062 139.3
[M+NH4]+ 188.09172 150.8
[M+K]+ 209.02106 144.9
[M+H-H2O]+ 153.05516 129.3
[M+HCOO]- 215.05610 153.3
[M+CH3COO]- 229.07175 180.3
[M+Na-2H]- 191.03257 141.9
[M]+ 170.05735 139.7
[M]- 170.05845 139.7
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

No patent data available for this compound.