CID 17107

2,3,5,6-tetrachloro-4-nitroanisole

Structural Information

Molecular Formula

C₇H₃Cl₄NO₃

SMILES

COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl

InChI

InChI=1S/C7H3Cl4NO3/c1-15-7-4(10)2(8)6(12(13)14)3(9)5(7)11/h1H3

InChIKey

BGPPUXMKKQMWLV-UHFFFAOYSA-N

Compound name

1,2,4,5-tetrachloro-3-methoxy-6-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 295
Patents: 288.88672 Da
Monoisotopic Mass: 3.6
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]+	289.89400	154.8
[M+Na]+	311.87594	164.9
[M-H]-	287.87944	155.3
[M+NH4]+	306.92054	170.8
[M+K]+	327.84988	157.1
[M+H-H2O]+	271.88398	157.7
[M+HCOO]-	333.88492	160.0
[M+CH3COO]-	347.90057	194.6
[M+Na-2H]-	309.86139	156.8
[M]+	288.88617	158.0
[M]-	288.88727	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe