CID 119957

3,4-caranediol 4-acetate

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(=O)O[C@H]1C[C@@H]2[C@@H](C2(C)C)C[C@]1(C)O
InChI
InChI=1S/C12H20O3/c1-7(13)15-10-5-8-9(11(8,2)3)6-12(10,4)14/h8-10,14H,5-6H2,1-4H3/t8-,9+,10+,12+/m1/s1
InChIKey
ULLVLQDHBOHWGJ-WDCWCFNPSA-N
Compound name
[(1R,3S,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 148.5
[M+Na]+ 235.13047 158.4
[M-H]- 211.13397 153.0
[M+NH4]+ 230.17507 167.3
[M+K]+ 251.10441 157.0
[M+H-H2O]+ 195.13851 145.7
[M+HCOO]- 257.13945 165.1
[M+CH3COO]- 271.15510 190.2
[M+Na-2H]- 233.11592 153.0
[M]+ 212.14070 152.5
[M]- 212.14180 152.5
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.