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

literature stripe

Patent stripe

patents stripe