CID 11413787

59557-05-0

Structural Information

Molecular Formula
C14H24O3
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC(=O)C)C(C)C
InChI
InChI=1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m1/s1
InChIKey
QSVQIPXQOCAWHP-KGYLQXTDSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

962
Patents

240.17255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.17983 157.3
[M+Na]+ 263.16177 161.2
[M-H]- 239.16527 159.9
[M+NH4]+ 258.20637 175.0
[M+K]+ 279.13571 160.7
[M+H-H2O]+ 223.16981 151.6
[M+HCOO]- 285.17075 173.9
[M+CH3COO]- 299.18640 196.2
[M+Na-2H]- 261.14722 155.1
[M]+ 240.17200 156.5
[M]- 240.17310 156.5
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