CID 11073869

Methyl 4-(hydroxymethyl)cyclohexanecarboxylate

Structural Information

Molecular Formula
C9H16O3
SMILES
COC(=O)C1CCC(CC1)CO
InChI
InChI=1S/C9H16O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8,10H,2-6H2,1H3
InChIKey
KOGYKIDJFOMAOF-UHFFFAOYSA-N
Compound name
methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

594
Patents

172.10994 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe