CID 643102

3,3-dimethylcyclopentan-1-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC1(CCC(=O)C1)C
InChI
InChI=1S/C7H12O/c1-7(2)4-3-6(8)5-7/h3-5H2,1-2H3
InChIKey
JSYAQLZSGHPSJD-UHFFFAOYSA-N
Compound name
3,3-dimethylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

544
Patents

112.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 121.2
[M+Na]+ 135.07803 129.4
[M-H]- 111.08153 125.1
[M+NH4]+ 130.12263 147.9
[M+K]+ 151.05197 128.8
[M+H-H2O]+ 95.086070 117.6
[M+HCOO]- 157.08701 144.6
[M+CH3COO]- 171.10266 168.0
[M+Na-2H]- 133.06348 126.8
[M]+ 112.08826 119.5
[M]- 112.08936 119.5
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