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
methyl (1R,2R)-2-(hydroxymethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 138.1
[M+Na]+ 195.09916 143.0
[M-H]- 171.10266 139.6
[M+NH4]+ 190.14376 157.7
[M+K]+ 211.07310 142.3
[M+H-H2O]+ 155.10720 132.8
[M+HCOO]- 217.10814 156.7
[M+CH3COO]- 231.12379 176.3
[M+Na-2H]- 193.08461 141.0
[M]+ 172.10939 135.2
[M]- 172.11049 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