CID 14106

1,4-cyclohexanedicarboxylic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CC(CCC1C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKey
PXGZQGDTEZPERC-UHFFFAOYSA-N
Compound name
cyclohexane-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

88812
Patents

172.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 136.1
[M+Na]+ 195.06278 144.3
[M+NH4]+ 190.10738 142.5
[M+K]+ 211.03672 141.4
[M-H]- 171.06628 135.0
[M+Na-2H]- 193.04823 138.1
[M]+ 172.07301 136.4
[M]- 172.07411 136.4
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