CID 260003

67950-95-2

Structural Information

Molecular Formula
C9H14O4
SMILES
C1CCC(CC1)(CC(=O)O)C(=O)O
InChI
InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)
InChIKey
SDAXMMUAZRUWNL-UHFFFAOYSA-N
Compound name
1-(carboxymethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

21
Patents

186.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 140.9
[M+Na]+ 209.07842 145.2
[M-H]- 185.08192 140.9
[M+NH4]+ 204.12302 160.5
[M+K]+ 225.05236 144.2
[M+H-H2O]+ 169.08646 136.5
[M+HCOO]- 231.08740 157.3
[M+CH3COO]- 245.10305 175.0
[M+Na-2H]- 207.06387 143.9
[M]+ 186.08865 136.2
[M]- 186.08975 136.2
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

No patent data available for this compound.