CID 642993

1687-29-2

Structural Information

Molecular Formula
C10H16O4
SMILES
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC
InChI
InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKey
AIACXWOETVLBIA-OCAPTIKFSA-N
Compound name
dimethyl (1S,2R)-cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

200.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 143.3
[M+Na]+ 223.09408 148.2
[M-H]- 199.09758 146.2
[M+NH4]+ 218.13868 162.3
[M+K]+ 239.06802 148.6
[M+H-H2O]+ 183.10212 137.6
[M+HCOO]- 245.10306 162.5
[M+CH3COO]- 259.11871 183.4
[M+Na-2H]- 221.07953 145.0
[M]+ 200.10431 142.7
[M]- 200.10541 142.7
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.