CID 21351039

4ochcaa2ch

Structural Information

Molecular Formula

C₁₉H₃₄O₃

SMILES

CCCCOC1CCC(CC1)C(=O)OC2CCC(CC2)CC

InChI

InChI=1S/C19H34O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h15-18H,3-14H2,1-2H3

InChIKey

VCOXSPFTQWTTSR-UHFFFAOYSA-N

Compound name

(4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.2508 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.258076	180.2
[M+Na]+	333.240018	180.1
[M-H]-	309.243524	184.0
[M+NH4]+	328.284623	194.3
[M+K]+	349.213958	177.9
[M+H-H2O]+	293.248060	172.1
[M+HCOO]-	355.249001	193.9
[M+CH3COO]-	369.264651	207.0
[M+Na-2H]-	331.225466	176.9
[M]+	310.25025142	176.0
[M]-	310.25134858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe