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]+ 173.11722 132.5
[M+Na]+ 195.09916 134.3
[M-H]- 171.10266 134.7
[M+NH4]+ 190.14376 150.2
[M+K]+ 211.07310 138.2
[M+H-H2O]+ 155.10720 127.7
[M+HCOO]- 217.10814 150.4
[M+CH3COO]- 231.12379 178.0
[M+Na-2H]- 193.08461 136.0
[M]+ 172.10939 126.2
[M]- 172.11049 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