CID 13522480

6,7-dimethyl-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC1=CC2=C(C=C1C)OCCC2=O

InChI

InChI=1S/C11H12O2/c1-7-5-9-10(12)3-4-13-11(9)6-8(7)2/h5-6H,3-4H2,1-2H3

InChIKey

QUYOIZQYNDXCTC-UHFFFAOYSA-N

Compound name

6,7-dimethyl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 176.08372 Da
Monoisotopic Mass: 2.1
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]+	177.090996	133.9
[M+Na]+	199.072938	143.1
[M-H]-	175.076444	139.6
[M+NH4]+	194.117543	154.6
[M+K]+	215.046878	141.9
[M+H-H2O]+	159.080980	128.5
[M+HCOO]-	221.081921	154.7
[M+CH3COO]-	235.097571	182.1
[M+Na-2H]-	197.058386	141.4
[M]+	176.08317142	134.5
[M]-	176.08426858	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe