CID 86577

Monoethyl cyclohexane-1,2-dicarboxylate

Structural Information

Molecular Formula
C10H16O4
SMILES
CCOC(=O)C1CCCCC1C(=O)O
InChI
InChI=1S/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKey
XGRJGTBLDJAHTL-UHFFFAOYSA-N
Compound name
2-ethoxycarbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

227
Patents

200.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 143.9
[M+Na]+ 223.09408 148.3
[M-H]- 199.09758 145.3
[M+NH4]+ 218.13868 162.1
[M+K]+ 239.06802 147.8
[M+H-H2O]+ 183.10212 138.4
[M+HCOO]- 245.10306 161.6
[M+CH3COO]- 259.11871 181.5
[M+Na-2H]- 221.07953 145.1
[M]+ 200.10431 141.5
[M]- 200.10541 141.5
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