CID 12452048

1-(2,2-dimethylcyclopropyl)ethan-1-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC(=O)C1CC1(C)C
InChI
InChI=1S/C7H12O/c1-5(8)6-4-7(6,2)3/h6H,4H2,1-3H3
InChIKey
RDPAKDKQKUJZJU-UHFFFAOYSA-N
Compound name
1-(2,2-dimethylcyclopropyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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 122.3
[M+Na]+ 135.07803 132.6
[M-H]- 111.08153 127.8
[M+NH4]+ 130.12263 142.5
[M+K]+ 151.05197 132.2
[M+H-H2O]+ 95.086070 118.4
[M+HCOO]- 157.08701 145.2
[M+CH3COO]- 171.10266 175.0
[M+Na-2H]- 133.06348 128.8
[M]+ 112.08826 126.0
[M]- 112.08936 126.0
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