CID 121208135

3-(2-hydroxypropan-2-yl)cyclobutan-1-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)(C1CC(=O)C1)O
InChI
InChI=1S/C7H12O2/c1-7(2,9)5-3-6(8)4-5/h5,9H,3-4H2,1-2H3
InChIKey
ZSBNQMVPLFWFOA-UHFFFAOYSA-N
Compound name
3-(2-hydroxypropan-2-yl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

128.08372 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 124.2
[M+Na]+ 151.072938 130.5
[M-H]- 127.076444 126.8
[M+NH4]+ 146.117543 139.5
[M+K]+ 167.046878 132.8
[M+H-H2O]+ 111.080980 115.5
[M+HCOO]- 173.081921 143.6
[M+CH3COO]- 187.097571 173.7
[M+Na-2H]- 149.058386 130.1
[M]+ 128.08317142 131.8
[M]- 128.08426858 131.8
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