CID 440432

(1s,4s)-4-hydroxy-3-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C7H10O4
SMILES
C1C[C@@H](C(=O)C[C@H]1C(=O)O)O
InChI
InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1
InChIKey
BYPXGAVDTZXOLE-WHFBIAKZSA-N
Compound name
(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

158.0579 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 130.0
[M+Na]+ 181.04712 136.3
[M-H]- 157.05062 130.8
[M+NH4]+ 176.09172 149.4
[M+K]+ 197.02106 135.2
[M+H-H2O]+ 141.05516 125.4
[M+HCOO]- 203.05610 148.1
[M+CH3COO]- 217.07175 170.9
[M+Na-2H]- 179.03257 132.8
[M]+ 158.05735 125.7
[M]- 158.05845 125.7
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

patents stripe