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]+ 227.164166 149.0
[M+Na]+ 249.146108 151.8
[M-H]- 225.149614 152.8
[M+NH4]+ 244.190713 155.6
[M+K]+ 265.120048 156.2
[M+H-H2O]+ 209.154150 136.4
[M+HCOO]- 271.155091 163.0
[M+CH3COO]- 285.170741 200.0
[M+Na-2H]- 247.131556 151.8
[M]+ 226.15634142 165.2
[M]- 226.15743858 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.