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]+ 173.11722 132.9
[M+Na]+ 195.09916 135.6
[M-H]- 171.10266 135.5
[M+NH4]+ 190.14376 152.5
[M+K]+ 211.07310 139.2
[M+H-H2O]+ 155.10720 128.7
[M+HCOO]- 217.10814 150.7
[M+CH3COO]- 231.12379 177.5
[M+Na-2H]- 193.08461 137.4
[M]+ 172.10939 126.8
[M]- 172.11049 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.