CID 61069533

2-(cycloheptyloxy)acetic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
C1CCCC(CC1)OCC(=O)O
InChI
InChI=1S/C9H16O3/c10-9(11)7-12-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,10,11)
InChIKey
JUNHIRNDPUQVDY-UHFFFAOYSA-N
Compound name
2-cycloheptyloxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

172.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 132.5
[M+Na]+ 195.099158 134.3
[M-H]- 171.102664 134.7
[M+NH4]+ 190.143763 150.2
[M+K]+ 211.073098 138.2
[M+H-H2O]+ 155.107200 127.7
[M+HCOO]- 217.108141 150.4
[M+CH3COO]- 231.123791 178.0
[M+Na-2H]- 193.084606 136.0
[M]+ 172.10939142 126.2
[M]- 172.11048858 126.2
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