CID 11148017

156526-48-6

Structural Information

Molecular Formula
C8H14O4
SMILES
COC(=O)C1C[C@@H](C[C@@H](C1)O)O
InChI
InChI=1S/C8H14O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h5-7,9-10H,2-4H2,1H3/t5?,6-,7+
InChIKey
JKJAVWYVQRYVFS-DGUCWDHESA-N
Compound name
methyl (3S,5R)-3,5-dihydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

174.0892 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 136.3
[M+Na]+ 197.07842 142.0
[M-H]- 173.08192 136.9
[M+NH4]+ 192.12302 155.3
[M+K]+ 213.05236 141.2
[M+H-H2O]+ 157.08646 131.5
[M+HCOO]- 219.08740 153.9
[M+CH3COO]- 233.10305 174.1
[M+Na-2H]- 195.06387 138.5
[M]+ 174.08865 133.0
[M]- 174.08975 133.0
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