CID 197183

Db-2073

Structural Information

Molecular Formula

C₁₅H₂₄O₂

SMILES

CCCCCCC1=C(C=C(C=C1O)CCC)O

InChI

InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3

InChIKey

VERGPVBZPMTZDY-UHFFFAOYSA-N

Compound name

2-hexyl-5-propylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 48
Patents: 236.17763 Da
Monoisotopic Mass: 5.5
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]+	237.184906	157.7
[M+Na]+	259.166848	164.4
[M-H]-	235.170354	158.4
[M+NH4]+	254.211453	174.9
[M+K]+	275.140788	160.4
[M+H-H2O]+	219.174890	151.9
[M+HCOO]-	281.175831	177.6
[M+CH3COO]-	295.191481	191.7
[M+Na-2H]-	257.152296	159.6
[M]+	236.17708142	160.1
[M]-	236.17817858	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe