CID 3016256

41200-97-9

Structural Information

Molecular Formula

C₉H₉Cl₂NO₃

SMILES

CC(C)OC1=C(C=C(C(=C1)[N+](=O)[O-])Cl)Cl

InChI

InChI=1S/C9H9Cl2NO3/c1-5(2)15-9-4-8(12(13)14)6(10)3-7(9)11/h3-5H,1-2H3

InChIKey

USZMRJRYGHZJID-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 248.99594 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]+	250.00322	148.6
[M+Na]+	271.98516	157.7
[M-H]-	247.98866	151.8
[M+NH4]+	267.02976	166.7
[M+K]+	287.95910	150.2
[M+H-H2O]+	231.99320	149.8
[M+HCOO]-	293.99414	163.8
[M+CH3COO]-	308.00979	187.4
[M+Na-2H]-	269.97061	152.9
[M]+	248.99539	152.5
[M]-	248.99649	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe