CID 383152

Nsc671198

Structural Information

Molecular Formula

C₁₄H₁₁BrO₃

SMILES

CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)CBr

InChI

InChI=1S/C14H11BrO3/c1-7-3-12(16)18-14-8(2)13-9(5-11(7)14)4-10(6-15)17-13/h3-5H,6H2,1-2H3

InChIKey

WACSJNHEFUINEC-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 305.98917 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]+	306.99645	161.2
[M+Na]+	328.97839	177.4
[M-H]-	304.98189	172.1
[M+NH4]+	324.02299	182.2
[M+K]+	344.95233	168.2
[M+H-H2O]+	288.98643	162.1
[M+HCOO]-	350.98737	182.2
[M+CH3COO]-	365.00302	177.8
[M+Na-2H]-	326.96384	169.4
[M]+	305.98862	187.3
[M]-	305.98972	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe