CID 605163

4,4,5,7-tetramethylchroman-2-one

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC1=CC(=C2C(=C1)OC(=O)CC2(C)C)C

InChI

InChI=1S/C13H16O2/c1-8-5-9(2)12-10(6-8)15-11(14)7-13(12,3)4/h5-6H,7H2,1-4H3

InChIKey

SZFAEJMEHIBRMS-UHFFFAOYSA-N

Compound name

4,4,5,7-tetramethyl-3H-chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 204.11504 Da
Monoisotopic Mass: 3.2
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]+	205.122316	141.5
[M+Na]+	227.104258	151.8
[M-H]-	203.107764	147.7
[M+NH4]+	222.148863	163.5
[M+K]+	243.078198	150.4
[M+H-H2O]+	187.112300	136.6
[M+HCOO]-	249.113241	161.6
[M+CH3COO]-	263.128891	188.9
[M+Na-2H]-	225.089706	148.4
[M]+	204.11449142	143.6
[M]-	204.11558858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe