CID 12714144

78685-51-5

Structural Information

Molecular Formula
C8H12O3
SMILES
CC1(C(CC1=O)C(=O)OC)C
InChI
InChI=1S/C8H12O3/c1-8(2)5(4-6(8)9)7(10)11-3/h5H,4H2,1-3H3
InChIKey
GYEUKBYFWMJNSM-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

156.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 129.3
[M+Na]+ 179.06786 136.9
[M-H]- 155.07136 133.7
[M+NH4]+ 174.11246 146.2
[M+K]+ 195.04180 139.9
[M+H-H2O]+ 139.07590 121.3
[M+HCOO]- 201.07684 150.8
[M+CH3COO]- 215.09249 180.9
[M+Na-2H]- 177.05331 133.9
[M]+ 156.07809 140.3
[M]- 156.07919 140.3
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