CID 15788

Chlornitrofen

Structural Information

Molecular Formula

C₁₂H₆Cl₃NO₃

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl

InChI

InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H

InChIKey

XQNAUQUKWRBODG-UHFFFAOYSA-N

Compound name

1,3,5-trichloro-2-(4-nitrophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 45
References: 11805
Patents: 316.9413 Da
Monoisotopic Mass: 4.7
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]+	317.948576	165.1
[M+Na]+	339.930518	174.4
[M-H]-	315.934024	169.8
[M+NH4]+	334.975123	180.0
[M+K]+	355.904458	165.2
[M+H-H2O]+	299.938560	164.9
[M+HCOO]-	361.939501	175.7
[M+CH3COO]-	375.955151	197.6
[M+Na-2H]-	337.915966	169.1
[M]+	316.94075142	169.0
[M]-	316.94184858	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe