CID 21576610

527751-13-9

Structural Information

Molecular Formula
C13H22O3
SMILES
CC(=O)[C@@H]1C[C@@H](C1(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H22O3/c1-8(14)9-7-10(13(9,5)6)11(15)16-12(2,3)4/h9-10H,7H2,1-6H3/t9-,10+/m0/s1
InChIKey
WPGRNRNFZMZNFY-VHSXEESVSA-N
Compound name
tert-butyl (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

226.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 153.5
[M+Na]+ 249.14611 159.1
[M-H]- 225.14961 157.3
[M+NH4]+ 244.19071 167.8
[M+K]+ 265.12005 162.0
[M+H-H2O]+ 209.15415 145.4
[M+HCOO]- 271.15509 170.8
[M+CH3COO]- 285.17074 196.0
[M+Na-2H]- 247.13156 155.0
[M]+ 226.15634 165.1
[M]- 226.15744 165.1
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