CID 193969

Ciclactate

Structural Information

Molecular Formula
C12H22O3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C)O
InChI
InChI=1S/C12H22O3/c1-8-5-10(7-12(3,4)6-8)15-11(14)9(2)13/h8-10,13H,5-7H2,1-4H3
InChIKey
SRJOJNGMYPRTOL-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

214.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 149.6
[M+Na]+ 237.14611 154.9
[M-H]- 213.14961 151.5
[M+NH4]+ 232.19071 169.9
[M+K]+ 253.12005 154.3
[M+H-H2O]+ 197.15415 145.4
[M+HCOO]- 259.15509 166.2
[M+CH3COO]- 273.17074 187.1
[M+Na-2H]- 235.13156 150.4
[M]+ 214.15634 147.9
[M]- 214.15744 147.9
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

No patent data available for this compound.