CID 45085021

1-(3-methylcyclobutyl)ethanone

Structural Information

Molecular Formula
C7H12O
SMILES
CC1CC(C1)C(=O)C
InChI
InChI=1S/C7H12O/c1-5-3-7(4-5)6(2)8/h5,7H,3-4H2,1-2H3
InChIKey
GSEDIGOXQBKALA-UHFFFAOYSA-N
Compound name
1-(3-methylcyclobutyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
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 120.8
[M+Na]+ 135.07803 127.0
[M-H]- 111.08153 124.6
[M+NH4]+ 130.12263 137.3
[M+K]+ 151.05197 129.8
[M+H-H2O]+ 95.086070 111.6
[M+HCOO]- 157.08701 142.1
[M+CH3COO]- 171.10266 174.9
[M+Na-2H]- 133.06348 125.4
[M]+ 112.08826 128.7
[M]- 112.08936 128.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe