CID 12542141

Spiro[3.3]heptan-1-one

Structural Information

Molecular Formula
C7H10O
SMILES
C1CC2(C1)CCC2=O
InChI
InChI=1S/C7H10O/c8-6-2-5-7(6)3-1-4-7/h1-5H2
InChIKey
XJYDBQLYSOZWCC-UHFFFAOYSA-N
Compound name
spiro[3.3]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

110.073166 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 111.0
[M+Na]+ 133.06238 116.5
[M-H]- 109.06589 116.9
[M+NH4]+ 128.10699 122.5
[M+K]+ 149.03632 121.1
[M+H-H2O]+ 93.070426 99.3
[M+HCOO]- 155.07137 130.6
[M+CH3COO]- 169.08702 181.5
[M+Na-2H]- 131.04783 119.0
[M]+ 110.07262 125.4
[M]- 110.07371 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe