CID 69051

2-nitromesitylene

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CC1=CC(=C(C(=C1)C)[N+](=O)[O-])C

InChI

InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3

InChIKey

SCEKDQTVGHRSNS-UHFFFAOYSA-N

Compound name

1,3,5-trimethyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 234
Patents: 165.07898 Da
Monoisotopic Mass: 2.8
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]+	166.08626	132.3
[M+Na]+	188.06820	147.1
[M+NH4]+	183.11280	141.5
[M+K]+	204.04214	143.1
[M-H]-	164.07170	136.4
[M+Na-2H]-	186.05365	139.3
[M]+	165.07843	135.6
[M]-	165.07953	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe