CID 12542142

Spiro[3.4]octan-1-one

Structural Information

Molecular Formula
C8H12O
SMILES
C1CCC2(C1)CCC2=O
InChI
InChI=1S/C8H12O/c9-7-3-6-8(7)4-1-2-5-8/h1-6H2
InChIKey
SCXSEYWVNBAKBH-UHFFFAOYSA-N
Compound name
spiro[3.4]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

124.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 120.8
[M+Na]+ 147.07803 126.8
[M-H]- 123.08153 126.6
[M+NH4]+ 142.12263 140.5
[M+K]+ 163.05197 128.2
[M+H-H2O]+ 107.08607 112.5
[M+HCOO]- 169.08701 142.3
[M+CH3COO]- 183.10266 172.2
[M+Na-2H]- 145.06348 126.9
[M]+ 124.08826 125.9
[M]- 124.08936 125.9
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