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
cis-tert-butyl (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

226.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.164166 153.5
[M+Na]+ 249.146108 159.1
[M-H]- 225.149614 157.3
[M+NH4]+ 244.190713 167.8
[M+K]+ 265.120048 162.0
[M+H-H2O]+ 209.154150 145.4
[M+HCOO]- 271.155091 170.8
[M+CH3COO]- 285.170741 196.0
[M+Na-2H]- 247.131556 155.0
[M]+ 226.15634142 165.1
[M]- 226.15743858 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