CID 907361

41295-57-2

Structural Information

Molecular Formula

C₁₂H₁₁ClO₂

SMILES

CC1=C(C2=C(C=C1)C(=CC(=O)O2)CCl)C

InChI

InChI=1S/C12H11ClO2/c1-7-3-4-10-9(6-13)5-11(14)15-12(10)8(7)2/h3-5H,6H2,1-2H3

InChIKey

IVPYSAYHCFQONM-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-7,8-dimethylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 222.04475 Da
Monoisotopic Mass: 2.6
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]+	223.052026	142.8
[M+Na]+	245.033968	155.3
[M-H]-	221.037474	149.1
[M+NH4]+	240.078573	162.9
[M+K]+	261.007908	151.7
[M+H-H2O]+	205.042010	138.0
[M+HCOO]-	267.042951	161.4
[M+CH3COO]-	281.058601	189.5
[M+Na-2H]-	243.019416	150.3
[M]+	222.04420142	149.1
[M]-	222.04529858	149.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.