CID 71310987

3-iodo-6-methylchromone

Structural Information

Molecular Formula

C₁₀H₇IO₂

SMILES

CC1=CC2=C(C=C1)OC=C(C2=O)I

InChI

InChI=1S/C10H7IO2/c1-6-2-3-9-7(4-6)10(12)8(11)5-13-9/h2-5H,1H3

InChIKey

CJSHDCWYYXFLMJ-UHFFFAOYSA-N

Compound name

3-iodo-6-methylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 285.94907 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]+	286.95635	139.0
[M+Na]+	308.93829	143.0
[M-H]-	284.94179	137.9
[M+NH4]+	303.98289	154.5
[M+K]+	324.91223	147.2
[M+H-H2O]+	268.94633	129.8
[M+HCOO]-	330.94727	157.4
[M+CH3COO]-	344.96292	189.8
[M+Na-2H]-	306.92374	136.3
[M]+	285.94852	139.3
[M]-	285.94962	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe