CID 102487

771-12-0

Structural Information

Molecular Formula
C8H10O4
SMILES
C1CCC(=O)C(C1)C(=O)C(=O)O
InChI
InChI=1S/C8H10O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h5H,1-4H2,(H,11,12)
InChIKey
MYSYQFMSWWNJHG-UHFFFAOYSA-N
Compound name
2-oxo-2-(2-oxocyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

170.0579 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 132.9
[M+Na]+ 193.047118 138.4
[M-H]- 169.050624 134.7
[M+NH4]+ 188.091723 152.1
[M+K]+ 209.021058 137.7
[M+H-H2O]+ 153.055160 127.9
[M+HCOO]- 215.056101 151.4
[M+CH3COO]- 229.071751 175.3
[M+Na-2H]- 191.032566 135.2
[M]+ 170.05735142 129.1
[M]- 170.05844858 129.1
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