CID 8331

Bulan

Structural Information

Molecular Formula

C₁₆H₁₅Cl₂NO₂

SMILES

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

InChI

InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3

InChIKey

SXLBEAVIHFLZQB-UHFFFAOYSA-N

Compound name

1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 3
References: 265
Patents: 323.04797 Da
Monoisotopic Mass: 5.8
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]+	324.05525	172.7
[M+Na]+	346.03719	178.7
[M-H]-	322.04069	177.8
[M+NH4]+	341.08179	186.9
[M+K]+	362.01113	169.1
[M+H-H2O]+	306.04523	171.3
[M+HCOO]-	368.04617	185.7
[M+CH3COO]-	382.06182	201.5
[M+Na-2H]-	344.02264	174.9
[M]+	323.04742	174.6
[M]-	323.04852	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe