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
cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

200.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.112136 143.3
[M+Na]+ 223.094078 148.2
[M-H]- 199.097584 146.2
[M+NH4]+ 218.138683 162.3
[M+K]+ 239.068018 148.6
[M+H-H2O]+ 183.102120 137.6
[M+HCOO]- 245.103061 162.5
[M+CH3COO]- 259.118711 183.4
[M+Na-2H]- 221.079526 145.0
[M]+ 200.10431142 142.7
[M]- 200.10540858 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