CID 68941

Hexacyprone

Structural Information

Molecular Formula

C₁₆H₂₀O₃

SMILES

C1CCC(C(=O)C1)(CCC(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C16H20O3/c17-14-8-4-5-10-16(14,11-9-15(18)19)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19)

InChIKey

QQWBGHWKTDIMCX-UHFFFAOYSA-N

Compound name

3-(1-benzyl-2-oxocyclohexyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 260.14124 Da
Monoisotopic Mass: 2.6
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]+	261.14852	161.5
[M+Na]+	283.13046	165.8
[M-H]-	259.13396	165.8
[M+NH4]+	278.17506	178.9
[M+K]+	299.10440	162.4
[M+H-H2O]+	243.13850	154.7
[M+HCOO]-	305.13944	179.4
[M+CH3COO]-	319.15509	192.5
[M+Na-2H]-	281.11591	164.3
[M]+	260.14069	158.1
[M]-	260.14179	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe