CID 15065

2,2,3-trimethylcyclobutan-1-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC1CC(=O)C1(C)C
InChI
InChI=1S/C7H12O/c1-5-4-6(8)7(5,2)3/h5H,4H2,1-3H3
InChIKey
XCNUTNIUANPMKW-UHFFFAOYSA-N
Compound name
2,2,3-trimethylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

112.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 119.0
[M+Na]+ 135.078028 127.3
[M-H]- 111.081534 123.7
[M+NH4]+ 130.122633 138.0
[M+K]+ 151.051968 129.7
[M+H-H2O]+ 95.086070 111.6
[M+HCOO]- 157.087011 141.3
[M+CH3COO]- 171.102661 174.8
[M+Na-2H]- 133.063476 125.5
[M]+ 112.08826142 128.3
[M]- 112.08935858 128.3
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