CID 5459768

(1s,3r,4s)-3,4-dihydroxycyclohexane-1-carboxylate

Structural Information

Molecular Formula
C7H12O4
SMILES
C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O
InChI
InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1
InChIKey
PTPROPUVXIZJPL-HCWXCVPCSA-N
Compound name
(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

160.07356 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 132.4
[M+Na]+ 183.06278 140.8
[M+NH4]+ 178.10738 138.9
[M+K]+ 199.03672 138.0
[M-H]- 159.06628 131.2
[M+Na-2H]- 181.04823 134.3
[M]+ 160.07301 132.7
[M]- 160.07411 132.7
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

patents stripe