CID 105226

4-chloro-2,5-diisopropoxynitrobenzene

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₄

SMILES

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

InChI

InChI=1S/C12H16ClNO4/c1-7(2)17-11-6-10(14(15)16)12(5-9(11)13)18-8(3)4/h5-8H,1-4H3

InChIKey

ANYDHFJLAAOZED-UHFFFAOYSA-N

Compound name

1-chloro-4-nitro-2,5-di(propan-2-yloxy)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 273.07678 Da
Monoisotopic Mass: 3.9
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]+	274.084056	158.5
[M+Na]+	296.065998	166.0
[M-H]-	272.069504	162.3
[M+NH4]+	291.110603	175.2
[M+K]+	312.039938	160.0
[M+H-H2O]+	256.074040	158.2
[M+HCOO]-	318.074981	177.2
[M+CH3COO]-	332.090631	194.5
[M+Na-2H]-	294.051446	161.1
[M]+	273.07623142	163.2
[M]-	273.07732858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe