CID 8332

Prolan

Structural Information

Molecular Formula

C₁₅H₁₃Cl₂NO₂

SMILES

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

InChI

InChI=1S/C15H13Cl2NO2/c1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-10,15H,1H3

InChIKey

JCWVUDIGEJLVPS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 614
Patents: 309.03235 Da
Monoisotopic Mass: 5.2
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]+	310.03963	167.8
[M+Na]+	332.02157	174.3
[M-H]-	308.02507	173.1
[M+NH4]+	327.06617	182.6
[M+K]+	347.99551	164.9
[M+H-H2O]+	292.02961	166.7
[M+HCOO]-	354.03055	181.2
[M+CH3COO]-	368.04620	198.5
[M+Na-2H]-	330.00702	170.6
[M]+	309.03180	169.4
[M]-	309.03290	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe