CID 21932727

76025-60-0

Structural Information

Molecular Formula

C₂₁H₃₂O₂

SMILES

CCCCCC1=CC=C(C=C1)OC(=O)C2CCC(CC2)CCC

InChI

InChI=1S/C21H32O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19H,3-10,13-14H2,1-2H3

InChIKey

ASFHPAUFWGSVGY-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 4-propylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 316.24023 Da
Monoisotopic Mass: 7.5
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]+	317.247506	181.5
[M+Na]+	339.229448	183.8
[M-H]-	315.232954	186.2
[M+NH4]+	334.274053	195.7
[M+K]+	355.203388	179.9
[M+H-H2O]+	299.237490	173.1
[M+HCOO]-	361.238431	198.8
[M+CH3COO]-	375.254081	209.7
[M+Na-2H]-	337.214896	180.1
[M]+	316.23968142	180.9
[M]-	316.24077858	180.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe