CID 550688

2,2,4,4-tetramethylcyclobutan-1-one

Structural Information

Molecular Formula
C8H14O
SMILES
CC1(CC(C1=O)(C)C)C
InChI
InChI=1S/C8H14O/c1-7(2)5-8(3,4)6(7)9/h5H2,1-4H3
InChIKey
NJJLNWFTKZQEQB-UHFFFAOYSA-N
Compound name
2,2,4,4-tetramethylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

126.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 123.3
[M+Na]+ 149.09368 132.1
[M-H]- 125.09718 128.3
[M+NH4]+ 144.13828 143.8
[M+K]+ 165.06762 134.3
[M+H-H2O]+ 109.10172 117.2
[M+HCOO]- 171.10266 145.3
[M+CH3COO]- 185.11831 177.5
[M+Na-2H]- 147.07913 130.4
[M]+ 126.10391 133.3
[M]- 126.10501 133.3
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