CID 2736912

3-methyl-6-nitrocoumarin

Structural Information

Molecular Formula

C₁₀H₇NO₄

SMILES

CC1=CC2=C(C=CC(=C2)[N+](=O)[O-])OC1=O

InChI

InChI=1S/C10H7NO4/c1-6-4-7-5-8(11(13)14)2-3-9(7)15-10(6)12/h2-5H,1H3

InChIKey

PWANMOIIIMORBV-UHFFFAOYSA-N

Compound name

3-methyl-6-nitrochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.0375 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]+	206.04478	137.0
[M+Na]+	228.02672	146.9
[M-H]-	204.03022	143.4
[M+NH4]+	223.07132	155.4
[M+K]+	244.00066	141.8
[M+H-H2O]+	188.03476	135.6
[M+HCOO]-	250.03570	161.9
[M+CH3COO]-	264.05135	180.0
[M+Na-2H]-	226.01217	147.9
[M]+	205.03695	139.0
[M]-	205.03805	139.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.