CID 15426010

1-methoxycycloheptane-1-carboxylic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
COC1(CCCCCC1)C(=O)O
InChI
InChI=1S/C9H16O3/c1-12-9(8(10)11)6-4-2-3-5-7-9/h2-7H2,1H3,(H,10,11)
InChIKey
YYFSALMAZAZGDA-UHFFFAOYSA-N
Compound name
1-methoxycycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 132.9
[M+Na]+ 195.099158 135.6
[M-H]- 171.102664 135.5
[M+NH4]+ 190.143763 152.5
[M+K]+ 211.073098 139.2
[M+H-H2O]+ 155.107200 128.7
[M+HCOO]- 217.108141 150.7
[M+CH3COO]- 231.123791 177.5
[M+Na-2H]- 193.084606 137.4
[M]+ 172.10939142 126.8
[M]- 172.11048858 126.8
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

No patent data available for this compound.