CID 44152598

93892-03-6

Structural Information

Molecular Formula
C14H24O2
SMILES
CCCC(=O)O[C@H]1C[C@H](CC[C@@H]1C)C(=C)C
InChI
InChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-12(10(2)3)8-7-11(13)4/h11-13H,2,5-9H2,1,3-4H3/t11-,12-,13-/m0/s1
InChIKey
AQCLKGPUNWCCQN-AVGNSLFASA-N
Compound name
[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.18491 154.7
[M+Na]+ 247.16685 158.9
[M-H]- 223.17035 157.2
[M+NH4]+ 242.21145 173.1
[M+K]+ 263.14079 157.3
[M+H-H2O]+ 207.17489 149.0
[M+HCOO]- 269.17583 172.1
[M+CH3COO]- 283.19148 193.2
[M+Na-2H]- 245.15230 153.6
[M]+ 224.17708 153.1
[M]- 224.17818 153.1
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

No patent data available for this compound.