CID 103603

52187-19-6

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CC1(OC2CC3=C(CC2O1)C(=CC=C3)O)C

InChI

InChI=1S/C13H16O3/c1-13(2)15-11-6-8-4-3-5-10(14)9(8)7-12(11)16-13/h3-5,11-12,14H,6-7H2,1-2H3

InChIKey

VHQZRMCDYDICCK-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 220.10994 Da
Monoisotopic Mass: 2.2
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]+	221.117216	146.3
[M+Na]+	243.099158	155.3
[M-H]-	219.102664	152.0
[M+NH4]+	238.143763	167.8
[M+K]+	259.073098	154.2
[M+H-H2O]+	203.107200	141.9
[M+HCOO]-	265.108141	162.9
[M+CH3COO]-	279.123791	159.7
[M+Na-2H]-	241.084606	153.3
[M]+	220.10939142	146.9
[M]-	220.11048858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.