CID 487558

Schembl16257252

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

C1CCC2C(C1)COC3C2CCCC3

InChI

InChI=1S/C13H22O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h10-13H,1-9H2

InChIKey

VJBRHEBLTZEKBR-UHFFFAOYSA-N

Compound name

2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 194.16707 Da
Monoisotopic Mass: 3.8
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]+	195.174346	143.3
[M+Na]+	217.156288	145.4
[M-H]-	193.159794	146.9
[M+NH4]+	212.200893	162.8
[M+K]+	233.130228	143.8
[M+H-H2O]+	177.164330	136.6
[M+HCOO]-	239.165271	155.2
[M+CH3COO]-	253.180921	153.6
[M+Na-2H]-	215.141736	148.5
[M]+	194.16652142	134.2
[M]-	194.16761858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe