CID 245945

1799-97-9

Structural Information

Molecular Formula

C₁₄H₉ClF₃NO₃

SMILES

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

InChI

InChI=1S/C14H9ClF3NO3/c1-8-6-10(3-4-11(8)15)22-13-5-2-9(14(16,17)18)7-12(13)19(20)21/h2-7H,1H3

InChIKey

SXUKZUVAUOUEAF-UHFFFAOYSA-N

Compound name

1-(4-chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.0223 Da
Monoisotopic Mass: 4.8
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]+	332.029576	166.8
[M+Na]+	354.011518	176.5
[M-H]-	330.015024	170.2
[M+NH4]+	349.056123	181.0
[M+K]+	369.985458	167.2
[M+H-H2O]+	314.019560	162.6
[M+HCOO]-	376.020501	183.0
[M+CH3COO]-	390.036151	201.6
[M+Na-2H]-	351.996966	171.8
[M]+	331.02175142	166.1
[M]-	331.02284858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.