CID 13617

933-52-8

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1(C(=O)C(C1=O)(C)C)C
InChI
InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3
InChIKey
RGCDVHNITQEYPO-UHFFFAOYSA-N
Compound name
2,2,4,4-tetramethylcyclobutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

387
Patents

140.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 123.3
[M+Na]+ 163.072938 133.1
[M-H]- 139.076444 128.6
[M+NH4]+ 158.117543 143.4
[M+K]+ 179.046878 135.2
[M+H-H2O]+ 123.080980 117.4
[M+HCOO]- 185.081921 145.7
[M+CH3COO]- 199.097571 179.7
[M+Na-2H]- 161.058386 130.0
[M]+ 140.08317142 134.5
[M]- 140.08426858 134.5
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