CID 16225633

6-(hydroxymethyl)spiro[3.3]heptan-2-one

Structural Information

Molecular Formula
C8H12O2
SMILES
C1C(CC12CC(=O)C2)CO
InChI
InChI=1S/C8H12O2/c9-5-6-1-8(2-6)3-7(10)4-8/h6,9H,1-5H2
InChIKey
MDJBRZGNSXRIMQ-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)spiro[3.3]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

140.08372 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 120.2
[M+Na]+ 163.072938 125.3
[M-H]- 139.076444 124.8
[M+NH4]+ 158.117543 130.1
[M+K]+ 179.046878 129.4
[M+H-H2O]+ 123.080980 108.3
[M+HCOO]- 185.081921 138.1
[M+CH3COO]- 199.097571 184.5
[M+Na-2H]- 161.058386 126.4
[M]+ 140.08317142 134.8
[M]- 140.08426858 134.8
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