CID 13814118

Methyl 2-(2,2-dimethyl-3-oxocyclobutyl)acetate

Structural Information

Molecular Formula
C9H14O3
SMILES
CC1(C(CC1=O)CC(=O)OC)C
InChI
InChI=1S/C9H14O3/c1-9(2)6(4-7(9)10)5-8(11)12-3/h6H,4-5H2,1-3H3
InChIKey
PNWUEQSTDZUMGZ-UHFFFAOYSA-N
Compound name
methyl 2-(2,2-dimethyl-3-oxocyclobutyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

170.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 134.1
[M+Na]+ 193.083518 141.2
[M-H]- 169.087024 138.3
[M+NH4]+ 188.128123 150.4
[M+K]+ 209.057458 144.0
[M+H-H2O]+ 153.091560 125.8
[M+HCOO]- 215.092501 155.2
[M+CH3COO]- 229.108151 183.8
[M+Na-2H]- 191.068966 138.1
[M]+ 170.09375142 145.4
[M]- 170.09484858 145.4
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