CID 84912

1-(hexyloxy)-4-nitrobenzene

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCCCCCOC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H17NO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3

InChIKey

VLMYJULPWGTTAV-UHFFFAOYSA-N

Compound name

1-hexoxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 98
Patents: 223.12085 Da
Monoisotopic Mass: 4.6
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]+	224.12813	151.6
[M+Na]+	246.11007	157.5
[M-H]-	222.11357	154.9
[M+NH4]+	241.15467	169.2
[M+K]+	262.08401	151.6
[M+H-H2O]+	206.11811	149.7
[M+HCOO]-	268.11905	176.6
[M+CH3COO]-	282.13470	185.1
[M+Na-2H]-	244.09552	158.2
[M]+	223.12030	153.4
[M]-	223.12140	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe