CID 137964421

2228811-43-4

Structural Information

Molecular Formula
C13H22O3
SMILES
CC(C)(C)OC1CC(C12CCC2)CC(=O)O
InChI
InChI=1S/C13H22O3/c1-12(2,3)16-10-7-9(8-11(14)15)13(10)5-4-6-13/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKey
NASFZMMVSAMIDG-UHFFFAOYSA-N
Compound name
2-[3-[(2-methylpropan-2-yl)oxy]spiro[3.3]heptan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 149.0
[M+Na]+ 249.14611 151.8
[M-H]- 225.14961 152.8
[M+NH4]+ 244.19071 155.6
[M+K]+ 265.12005 156.2
[M+H-H2O]+ 209.15415 136.4
[M+HCOO]- 271.15509 163.0
[M+CH3COO]- 285.17074 200.0
[M+Na-2H]- 247.13156 151.8
[M]+ 226.15634 165.2
[M]- 226.15744 165.2
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

No patent data available for this compound.