CID 19371017

Spiro-[2.5]octan-6-one

Structural Information

Molecular Formula
C8H12O
SMILES
C1CC2(CCC1=O)CC2
InChI
InChI=1S/C8H12O/c9-7-1-3-8(4-2-7)5-6-8/h1-6H2
InChIKey
PXIGSUWVCSOFMF-UHFFFAOYSA-N
Compound name
spiro[2.5]octan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

319
Patents

124.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 127.6
[M+Na]+ 147.07803 136.0
[M-H]- 123.08153 134.1
[M+NH4]+ 142.12263 147.0
[M+K]+ 163.05197 135.0
[M+H-H2O]+ 107.08607 122.5
[M+HCOO]- 169.08701 148.5
[M+CH3COO]- 183.10266 172.9
[M+Na-2H]- 145.06348 135.2
[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