CID 21933618

Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester

Structural Information

Molecular Formula
C15H26O4
SMILES
CCC(=O)OCC(=O)OC(C)C1CCCC(C1)(C)C
InChI
InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3
InChIKey
PDUFSBFWOJELLV-UHFFFAOYSA-N
Compound name
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

489
Patents

270.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.190376 165.0
[M+Na]+ 293.172318 168.5
[M-H]- 269.175824 167.4
[M+NH4]+ 288.216923 183.2
[M+K]+ 309.146258 168.6
[M+H-H2O]+ 253.180360 159.8
[M+HCOO]- 315.181301 181.6
[M+CH3COO]- 329.196951 198.9
[M+Na-2H]- 291.157766 164.3
[M]+ 270.18255142 166.0
[M]- 270.18364858 166.0
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