CID 501656

494801-91-1

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCCCCC1(CC(C2=C(O1)C=C(C=C2)O)O)C

InChI

InChI=1S/C15H22O3/c1-3-4-5-8-15(2)10-13(17)12-7-6-11(16)9-14(12)18-15/h6-7,9,13,16-17H,3-5,8,10H2,1-2H3

InChIKey

CZTYGKREMIRNDP-UHFFFAOYSA-N

Compound name

2-methyl-2-pentyl-3,4-dihydrochromene-4,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 250.15689 Da
Monoisotopic Mass: 3.4
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]+	251.16417	158.4
[M+Na]+	273.14611	165.5
[M-H]-	249.14961	160.7
[M+NH4]+	268.19071	176.6
[M+K]+	289.12005	163.0
[M+H-H2O]+	233.15415	153.0
[M+HCOO]-	295.15509	174.6
[M+CH3COO]-	309.17074	191.6
[M+Na-2H]-	271.13156	163.8
[M]+	250.15634	159.2
[M]-	250.15744	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe