CID 53471039

71550-80-6

Structural Information

Molecular Formula
C9H16O3
SMILES
COC(=O)[C@@H]1CCCC[C@H]1CO
InChI
InChI=1S/C9H16O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKey
KZNXMMWIDJRYAG-JGVFFNPUSA-N
Compound name
cis-methyl (1R,2R)-2-(hydroxymethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

172.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 138.1
[M+Na]+ 195.099158 143.0
[M-H]- 171.102664 139.6
[M+NH4]+ 190.143763 157.7
[M+K]+ 211.073098 142.3
[M+H-H2O]+ 155.107200 132.8
[M+HCOO]- 217.108141 156.7
[M+CH3COO]- 231.123791 176.3
[M+Na-2H]- 193.084606 141.0
[M]+ 172.10939142 135.2
[M]- 172.11048858 135.2
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

patents stripe