CID 129673055

2-hexyl-5-heptylresorcinol

Structural Information

Molecular Formula

C₁₉H₃₂O₂

SMILES

CCCCCCCC1=CC(=C(C(=C1)O)CCCCCC)O

InChI

InChI=1S/C19H32O2/c1-3-5-7-9-10-12-16-14-18(20)17(19(21)15-16)13-11-8-6-4-2/h14-15,20-21H,3-13H2,1-2H3

InChIKey

KLAVUSHQLJDZCS-UHFFFAOYSA-N

Compound name

5-heptyl-2-hexylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 292.24023 Da
Monoisotopic Mass: 7.7
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]+	293.247506	175.9
[M+Na]+	315.229448	180.9
[M-H]-	291.232954	175.8
[M+NH4]+	310.274053	190.8
[M+K]+	331.203388	175.8
[M+H-H2O]+	275.237490	169.2
[M+HCOO]-	337.238431	194.5
[M+CH3COO]-	351.254081	203.7
[M+Na-2H]-	313.214896	175.6
[M]+	292.23968142	179.7
[M]-	292.24077858	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe