CID 42449

57543-83-6

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1C(=CC2=C(O1)C=C(C(=C2)C)C)[N+](=O)[O-]

InChI

InChI=1S/C12H13NO3/c1-7-4-10-6-11(13(14)15)9(3)16-12(10)5-8(7)2/h4-6,9H,1-3H3

InChIKey

DRQBSLQRAKLDGC-UHFFFAOYSA-N

Compound name

2,6,7-trimethyl-3-nitro-2H-chromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 2.9
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]+	220.096816	145.6
[M+Na]+	242.078758	154.4
[M-H]-	218.082264	151.5
[M+NH4]+	237.123363	163.8
[M+K]+	258.052698	149.1
[M+H-H2O]+	202.086800	144.3
[M+HCOO]-	264.087741	168.0
[M+CH3COO]-	278.103391	186.3
[M+Na-2H]-	240.064206	153.6
[M]+	219.08899142	146.5
[M]-	219.09008858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.