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
trans-(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

158.0579 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.065176 130.0
[M+Na]+ 181.047118 136.3
[M-H]- 157.050624 130.8
[M+NH4]+ 176.091723 149.4
[M+K]+ 197.021058 135.2
[M+H-H2O]+ 141.055160 125.4
[M+HCOO]- 203.056101 148.1
[M+CH3COO]- 217.071751 170.9
[M+Na-2H]- 179.032566 132.8
[M]+ 158.05735142 125.7
[M]- 158.05844858 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