CID 136906

Cyclohexane-1,1-dicarboxylic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CCC(CC1)(C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12)
InChIKey
QYQADNCHXSEGJT-UHFFFAOYSA-N
Compound name
cyclohexane-1,1-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

79185
Patents

172.07356 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 136.3
[M+Na]+ 195.06278 141.1
[M-H]- 171.06628 136.6
[M+NH4]+ 190.10738 156.6
[M+K]+ 211.03672 140.4
[M+H-H2O]+ 155.07082 132.2
[M+HCOO]- 217.07176 153.1
[M+CH3COO]- 231.08741 172.0
[M+Na-2H]- 193.04823 139.9
[M]+ 172.07301 131.3
[M]- 172.07411 131.3
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