CID 2749604

2-(4-methoxycyclohexyl)acetic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
COC1CCC(CC1)CC(=O)O
InChI
InChI=1S/C9H16O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKey
MCYXXAZQNRGYGE-UHFFFAOYSA-N
Compound name
2-(4-methoxycyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

172.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 137.9
[M+Na]+ 195.099158 142.6
[M-H]- 171.102664 139.4
[M+NH4]+ 190.143763 157.4
[M+K]+ 211.073098 141.9
[M+H-H2O]+ 155.107200 132.6
[M+HCOO]- 217.108141 156.4
[M+CH3COO]- 231.123791 177.0
[M+Na-2H]- 193.084606 140.7
[M]+ 172.10939142 135.0
[M]- 172.11048858 135.0
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