CID 179544

42488-57-3

Structural Information

Molecular Formula

C₁₃H₉Cl₂NO₃

SMILES

CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H9Cl2NO3/c1-8-6-10(3-4-12(8)16(17)18)19-13-5-2-9(14)7-11(13)15/h2-7H,1H3

InChIKey

GYEPXYRUTLZDIO-UHFFFAOYSA-N

Compound name

4-(2,4-dichlorophenoxy)-2-methyl-1-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 296.99594 Da
Monoisotopic Mass: 4.9
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]+	298.003216	162.6
[M+Na]+	319.985158	172.1
[M-H]-	295.988664	168.9
[M+NH4]+	315.029763	178.5
[M+K]+	335.959098	162.9
[M+H-H2O]+	279.993200	161.7
[M+HCOO]-	341.994141	178.6
[M+CH3COO]-	356.009791	195.4
[M+Na-2H]-	317.970606	167.5
[M]+	296.99539142	166.7
[M]-	296.99648858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe