CID 3017258

1,2-dichloro-4-(isopropyl)-5-nitrobenzene

Structural Information

Molecular Formula

C₉H₉Cl₂NO₂

SMILES

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

InChI

InChI=1S/C9H9Cl2NO2/c1-5(2)6-3-7(10)8(11)4-9(6)12(13)14/h3-5H,1-2H3

InChIKey

NCFFZVFAYMAFIL-UHFFFAOYSA-N

Compound name

1,2-dichloro-4-nitro-5-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 233.00104 Da
Monoisotopic Mass: 4.1
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]+	234.008316	145.8
[M+Na]+	255.990258	155.1
[M-H]-	231.993764	149.0
[M+NH4]+	251.034863	164.6
[M+K]+	271.964198	147.0
[M+H-H2O]+	215.998300	147.2
[M+HCOO]-	277.999241	160.8
[M+CH3COO]-	292.014891	185.4
[M+Na-2H]-	253.975706	149.9
[M]+	233.00049142	148.3
[M]-	233.00158858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe