CID 42454

6-methoxy-3-nitro-2-phenyl-2h-1-benzopyran

Structural Information

Molecular Formula

C₁₆H₁₃NO₄

SMILES

COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C16H13NO4/c1-20-13-7-8-15-12(9-13)10-14(17(18)19)16(21-15)11-5-3-2-4-6-11/h2-10,16H,1H3

InChIKey

BYTMTVAVPIPXIT-UHFFFAOYSA-N

Compound name

6-methoxy-3-nitro-2-phenyl-2H-chromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 283.08447 Da
Monoisotopic Mass: 3.5
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]+	284.091746	162.1
[M+Na]+	306.073688	168.9
[M-H]-	282.077194	170.4
[M+NH4]+	301.118293	176.4
[M+K]+	322.047628	162.7
[M+H-H2O]+	266.081730	158.2
[M+HCOO]-	328.082671	184.4
[M+CH3COO]-	342.098321	195.4
[M+Na-2H]-	304.059136	170.9
[M]+	283.08392142	162.5
[M]-	283.08501858	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe