CID 155973308

2648902-19-4

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1(OC[C@@H]2[C@@H](C2C(=O)O)CO1)C
InChI
InChI=1S/C9H14O4/c1-9(2)12-3-5-6(4-13-9)7(5)8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7?
InChIKey
GANQJFGXPFUBNX-MEKDEQNOSA-N
Compound name
(1S,7R)-4,4-dimethyl-3,5-dioxabicyclo[5.1.0]octane-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0892 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 129.2
[M+Na]+ 209.07842 136.4
[M-H]- 185.08192 135.7
[M+NH4]+ 204.12302 143.0
[M+K]+ 225.05236 141.2
[M+H-H2O]+ 169.08646 125.3
[M+HCOO]- 231.08740 144.8
[M+CH3COO]- 245.10305 185.3
[M+Na-2H]- 207.06387 136.7
[M]+ 186.08865 130.7
[M]- 186.08975 130.7
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.