CID 171120

Epoformin

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=C[C@H]([C@@H]2[C@H](C1=O)O2)O
InChI
InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1
InChIKey
WCZPXJJNPSYRIV-QXRNQMCJSA-N
Compound name
(1R,5R,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

686
Patents

140.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 125.3
[M+Na]+ 163.036568 137.2
[M-H]- 139.040074 131.1
[M+NH4]+ 158.081173 142.0
[M+K]+ 179.010508 135.5
[M+H-H2O]+ 123.044610 120.4
[M+HCOO]- 185.045551 145.8
[M+CH3COO]- 199.061201 175.8
[M+Na-2H]- 161.022016 133.2
[M]+ 140.04680142 129.3
[M]- 140.04789858 129.3
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