CID 522517

Einecs 255-491-6

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CC1CCC2C(CC=CC2(O1)C)(C)C

InChI

InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3

InChIKey

IVTQSEFLDHBCDZ-UHFFFAOYSA-N

Compound name

2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 194.16707 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]+	195.174346	143.4
[M+Na]+	217.156288	150.4
[M-H]-	193.159794	148.3
[M+NH4]+	212.200893	167.0
[M+K]+	233.130228	149.6
[M+H-H2O]+	177.164330	138.6
[M+HCOO]-	239.165271	160.1
[M+CH3COO]-	253.180921	185.8
[M+Na-2H]-	215.141736	150.5
[M]+	194.16652142	141.2
[M]-	194.16761858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe