CID 43155009

5-methyl-8-(propan-2-yl)-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC1=C2C(=O)CCOC2=C(C=C1)C(C)C

InChI

InChI=1S/C13H16O2/c1-8(2)10-5-4-9(3)12-11(14)6-7-15-13(10)12/h4-5,8H,6-7H2,1-3H3

InChIKey

XITYNXKNYIMCDC-UHFFFAOYSA-N

Compound name

5-methyl-8-propan-2-yl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.11504 Da
Monoisotopic Mass: 2.9
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	143.6
[M+Na]+	227.104258	151.6
[M-H]-	203.107764	149.0
[M+NH4]+	222.148863	163.0
[M+K]+	243.078198	150.4
[M+H-H2O]+	187.112300	137.9
[M+HCOO]-	249.113241	162.6
[M+CH3COO]-	263.128891	189.0
[M+Na-2H]-	225.089706	148.7
[M]+	204.11449142	144.2
[M]-	204.11558858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe