CID 61069534

2-(cycloheptyloxy)propanoic acid

Structural Information

Molecular Formula
C10H18O3
SMILES
CC(C(=O)O)OC1CCCCCC1
InChI
InChI=1S/C10H18O3/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKey
PKPHSTWFLKFNJV-UHFFFAOYSA-N
Compound name
2-cycloheptyloxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.13288 136.4
[M+Na]+ 209.11482 137.6
[M-H]- 185.11832 138.6
[M+NH4]+ 204.15942 153.5
[M+K]+ 225.08876 141.9
[M+H-H2O]+ 169.12286 131.6
[M+HCOO]- 231.12380 153.1
[M+CH3COO]- 245.13945 181.6
[M+Na-2H]- 207.10027 138.3
[M]+ 186.12505 129.9
[M]- 186.12615 129.9
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.