CID 4113449

42782-54-7

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

CCC1=C(C=C(C=C1)[N+](=O)[O-])Cl

InChI

InChI=1S/C8H8ClNO2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2H2,1H3

InChIKey

YOIYZHDXMDAXOA-UHFFFAOYSA-N

Compound name

2-chloro-1-ethyl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 185.02435 Da
Monoisotopic Mass: 3.2
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]+	186.031626	135.4
[M+Na]+	208.013568	144.5
[M-H]-	184.017074	139.4
[M+NH4]+	203.058173	155.7
[M+K]+	223.987508	137.4
[M+H-H2O]+	168.021610	135.8
[M+HCOO]-	230.022551	156.9
[M+CH3COO]-	244.038201	175.8
[M+Na-2H]-	205.999016	142.8
[M]+	185.02380142	136.7
[M]-	185.02489858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe